sodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate

C193H362N9NaO69S — CID 162159366

IUPACsodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate
SMILESCOCCOCCOCCOCCC(=O)NCCCC[C@H](CC(=O)[C@@H](NC(=O)CCN(CCC(C)C)C(=O)CCC(=O)NCCS(=O)(=O)[O-])C(C)C)C(=O)C(C)C.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](CC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)C(=O)C(C)C.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](CC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)C(=O)Nc1ccc(COC(=O)C(C)C)cc1.[Na+]
InChIInChI=1S/C81H149N3O29.C73H142N2O27.C39H72N4O13S.Na/c1-70(2)14-13-16-78(87)84-79(71(3)4)76(85)68-74(80(88)83-75-19-17-73(18-20-75)69-113-81(89)72(5)6)15-9-10-22-82-77(86)21-25-93-30-33-97-38-41-99-39-36-95-31-28-91-23-11-8-12-24-92-29-32-96-37-40-100-44-45-102-48-49-104-52-53-106-56-57-108-60-61-110-64-65-112-67-66-111-63-62-109-59-58-107-55-54-105-51-50-103-47-46-101-43-42-98-35-34-94-27-26-90-7;1-65(2)14-13-16-71(78)75-72(66(3)4)69(76)64-68(73(79)67(5)6)15-9-10-18-74-70(77)17-21-83-26-29-87-34-37-89-35-32-85-27-24-81-19-11-8-12-20-82-25-28-86-33-36-90-40-41-92-44-45-94-48-49-96-52-53-98-56-57-100-60-61-102-63-62-101-59-58-99-55-54-97-51-50-95-47-46-93-43-42-91-39-38-88-31-30-84-23-22-80-7;1-29(2)13-18-43(37(48)12-11-34(45)41-17-27-57(50,51)52)19-14-36(47)42-38(30(3)4)33(44)28-32(39(49)31(5)6)10-8-9-16-40-35(46)15-20-54-23-24-56-26-25-55-22-21-53-7;/h17-20,70-72,74,79H,8-16,21-69H2,1-7H3,(H,82,86)(H,83,88)(H,84,87);65-68,72H,8-64H2,1-7H3,(H,74,77)(H,75,78);29-32,38H,8-28H2,1-7H3,(H,40,46)(H,41,45)(H,42,47)(H,50,51,52);/q;;;+1/p-1/t74-,79+;68-,72+;32-,38+;/m111./s1
InChIKeyYPVRDROGVHYLKC-DCLGYMGFSA-M
MW3968.07 g/mol
LogP11.35
Rot. Bonds215

About sodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate

sodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate (PubChem CID 162159366) has the molecular formula C193H362N9NaO69S and a molecular weight of 3968.07 g/mol. Its IUPAC name is sodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate
PubChem CID162159366
Molecular FormulaC193H362N9NaO69S
Molecular Weight3968.07 g/mol
Exact Mass3965.47
IUPAC Namesodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate
SMILESCOCCOCCOCCOCCC(=O)NCCCC[C@H](CC(=O)[C@@H](NC(=O)CCN(CCC(C)C)C(=O)CCC(=O)NCCS(=O)(=O)[O-])C(C)C)C(=O)C(C)C.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](CC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)C(=O)C(C)C.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](CC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)C(=O)Nc1ccc(COC(=O)C(C)C)cc1.[Na+]
InChIInChI=1S/C81H149N3O29.C73H142N2O27.C39H72N4O13S.Na/c1-70(2)14-13-16-78(87)84-79(71(3)4)76(85)68-74(80(88)83-75-19-17-73(18-20-75)69-113-81(89)72(5)6)15-9-10-22-82-77(86)21-25-93-30-33-97-38-41-99-39-36-95-31-28-91-23-11-8-12-24-92-29-32-96-37-40-100-44-45-102-48-49-104-52-53-106-56-57-108-60-61-110-64-65-112-67-66-111-63-62-109-59-58-107-55-54-105-51-50-103-47-46-101-43-42-98-35-34-94-27-26-90-7;1-65(2)14-13-16-71(78)75-72(66(3)4)69(76)64-68(73(79)67(5)6)15-9-10-18-74-70(77)17-21-83-26-29-87-34-37-89-35-32-85-27-24-81-19-11-8-12-20-82-25-28-86-33-36-90-40-41-92-44-45-94-48-49-96-52-53-98-56-57-100-60-61-102-63-62-101-59-58-99-55-54-97-51-50-95-47-46-93-43-42-91-39-38-88-31-30-84-23-22-80-7;1-29(2)13-18-43(37(48)12-11-34(45)41-17-27-57(50,51)52)19-14-36(47)42-38(30(3)4)33(44)28-32(39(49)31(5)6)10-8-9-16-40-35(46)15-20-54-23-24-56-26-25-55-22-21-53-7;/h17-20,70-72,74,79H,8-16,21-69H2,1-7H3,(H,82,86)(H,83,88)(H,84,87);65-68,72H,8-64H2,1-7H3,(H,74,77)(H,75,78);29-32,38H,8-28H2,1-7H3,(H,40,46)(H,41,45)(H,42,47)(H,50,51,52);/q;;;+1/p-1/t74-,79+;68-,72+;32-,38+;/m111./s1
InChIKeyYPVRDROGVHYLKC-DCLGYMGFSA-M
XLogP11.35
TPSA883.46 Ų
H-Bond Donors8
H-Bond Acceptors69
Rotatable Bonds215
Heavy Atoms273
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003968.07
LogP ≤ 511.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1069

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 158402199
2-[3-[2-[2-[2-[3-[[(5R,8S)-8-(5,5-dimethylhexanoylamino)-5-(2,2-dimethylpropanoyl)-9-methyl-7-oxodecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid;[4-[[(2R,5S)-5-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 162073537
N-[(3S,6R)-6-acetyl-10-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxodecan-3-yl]pentanamide
CID 159061044
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 148808289
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethylpentoxy)propanoylamino]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 163499254
[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate
CID 158203203
[4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157441864
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157248877
(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide
CID 157065285
[4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 161364493
2-[2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid
CID 142573312

Frequently Asked Questions

What is the IUPAC name of sodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate?
The IUPAC name of sodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate (CID 162159366) is sodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate.
What is the SMILES notation for sodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate?
The canonical SMILES for sodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate is COCCOCCOCCOCCC(=O)NCCCC[C@H](CC(=O)[C@@H](NC(=O)CCN(CCC(C)C)C(=O)CCC(=O)NCCS(=O)(=O)[O-])C(C)C)C(=O)C(C)C.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](CC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)C(=O)C(C)C.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](CC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)C(=O)Nc1ccc(COC(=O)C(C)C)cc1.[Na+].
What is the InChIKey of sodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate?
The InChIKey is YPVRDROGVHYLKC-DCLGYMGFSA-M. The full InChI is InChI=1S/C81H149N3O29.C73H142N2O27.C39H72N4O13S.Na/c1-70(2)14-13-16-78(87)84-79(71(3)4)76(85)68-74(80(88)83-75-19-17-73(18-20-75)69-113-81(89)72(5)6)15-9-10-22-82-77(86)21-25-93-30-33-97-38-41-99-39-36-95-31-28-91-23-11-8-12-24-92-29-32-96-37-40-100-44-45-102-48-49-104-52-53-106-56-57-108-60-61-110-64-65-112-67-66-111-63-62-109-59-58-107-55-54-105-51-50-103-47-46-101-43-42-98-35-34-94-27-26-90-7;1-65(2)14-13-16-71(78)75-72(66(3)4)69(76)64-68(73(79)67(5)6)15-9-10-18-74-70(77)17-21-83-26-29-87-34-37-89-35-32-85-27-24-81-19-11-8-12-20-82-25-28-86-33-36-90-40-41-92-44-45-94-48-49-96-52-53-98-56-57-100-60-61-102-63-62-101-59-58-99-55-54-97-51-50-95-47-46-93-43-42-91-39-38-88-31-30-84-23-22-80-7;1-29(2)13-18-43(37(48)12-11-34(45)41-17-27-57(50,51)52)19-14-36(47)42-38(30(3)4)33(44)28-32(39(49)31(5)6)10-8-9-16-40-35(46)15-20-54-23-24-56-26-25-55-22-21-53-7;/h17-20,70-72,74,79H,8-16,21-69H2,1-7H3,(H,82,86)(H,83,88)(H,84,87);65-68,72H,8-64H2,1-7H3,(H,74,77)(H,75,78);29-32,38H,8-28H2,1-7H3,(H,40,46)(H,41,45)(H,42,47)(H,50,51,52);/q;;;+1/p-1/t74-,79+;68-,72+;32-,38+;/m111./s1.
What are the key properties of sodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate?
sodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate has a molecular weight of 3968.07 g/mol, XLogP of 11.35, 215 rotatable bonds, 8 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-(5-methylhexanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate;N-[(3S,6R)-10-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]-5-methylhexanamide;2-[[4-[[3-[[(3S,6R)-10-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2-methyl-6-(2-methylpropanoyl)-4-oxodecan-3-yl]amino]-3-oxopropyl]-(3-methylbutyl)amino]-4-oxobutanoyl]amino]ethanesulfonate is sourced from PubChem (CID 162159366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).