2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate

C174H286N14O65S — CID 162060842

IUPAC2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[C@H](CC(=O)CCN(CCOCCS(=O)(=O)O)C(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C)C(=O)CN1C(=O)C=CC1=O.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C)C(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C80H139N3O32.C56H92N6O20.C38H55N5O13S/c1-68(2)73(78(89)81-69(3)74(85)64-70-8-10-71(11-9-70)67-115-79(90)80(4,5)6)65-72(84)14-15-82(77(88)66-83-75(86)12-13-76(83)87)16-17-92-20-21-94-24-25-96-28-29-98-32-33-100-36-37-102-40-41-104-44-45-106-48-49-108-52-53-110-56-57-112-60-61-114-63-62-113-59-58-111-55-54-109-51-50-107-47-46-105-43-42-103-39-38-101-35-34-99-31-30-97-27-26-95-23-22-93-19-18-91-7;1-43(2)47(52(67)60-48(8-7-16-58-55(57)70)53(68)59-45-11-9-44(10-12-45)42-82-54(69)56(3,4)5)40-46(63)15-17-61(51(66)41-62-49(64)13-14-50(62)65)18-19-72-22-23-74-26-27-76-30-31-78-34-35-80-38-39-81-37-36-79-33-32-77-29-28-75-25-24-73-21-20-71-6;1-25(2)29(22-28(44)14-16-42(17-18-55-19-20-57(52,53)54)34(48)23-43-32(46)12-13-33(43)47)35(49)41-30(7-6-15-40-37(39)51)31(45)21-26-8-10-27(11-9-26)24-56-36(50)38(3,4)5/h8-13,68-69,73H,14-67H2,1-7H3,(H,81,89);9-14,43,47-48H,7-8,15-42H2,1-6H3,(H,59,68)(H,60,67)(H3,57,58,70);8-13,25,29-30H,6-7,14-24H2,1-5H3,(H,41,49)(H3,39,40,51)(H,52,53,54)/t69-,73-;47-,48-;29-,30-/m000/s1
InChIKeyYZUYBELHCQGAMG-QMYWOHIBSA-N
MW3646.30 g/mol
LogP5.73
Rot. Bonds163

About 2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate

2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 162060842) has the molecular formula C174H286N14O65S and a molecular weight of 3646.30 g/mol. Its IUPAC name is 2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate
PubChem CID162060842
Molecular FormulaC174H286N14O65S
Molecular Weight3646.30 g/mol
Exact Mass3643.92
IUPAC Name2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[C@H](CC(=O)CCN(CCOCCS(=O)(=O)O)C(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C)C(=O)CN1C(=O)C=CC1=O.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C)C(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C80H139N3O32.C56H92N6O20.C38H55N5O13S/c1-68(2)73(78(89)81-69(3)74(85)64-70-8-10-71(11-9-70)67-115-79(90)80(4,5)6)65-72(84)14-15-82(77(88)66-83-75(86)12-13-76(83)87)16-17-92-20-21-94-24-25-96-28-29-98-32-33-100-36-37-102-40-41-104-44-45-106-48-49-108-52-53-110-56-57-112-60-61-114-63-62-113-59-58-111-55-54-109-51-50-107-47-46-105-43-42-103-39-38-101-35-34-99-31-30-97-27-26-95-23-22-93-19-18-91-7;1-43(2)47(52(67)60-48(8-7-16-58-55(57)70)53(68)59-45-11-9-44(10-12-45)42-82-54(69)56(3,4)5)40-46(63)15-17-61(51(66)41-62-49(64)13-14-50(62)65)18-19-72-22-23-74-26-27-76-30-31-78-34-35-80-38-39-81-37-36-79-33-32-77-29-28-75-25-24-73-21-20-71-6;1-25(2)29(22-28(44)14-16-42(17-18-55-19-20-57(52,53)54)34(48)23-43-32(46)12-13-33(43)47)35(49)41-30(7-6-15-40-37(39)51)31(45)21-26-8-10-27(11-9-26)24-56-36(50)38(3,4)5/h8-13,68-69,73H,14-67H2,1-7H3,(H,81,89);9-14,43,47-48H,7-8,15-42H2,1-6H3,(H,59,68)(H,60,67)(H3,57,58,70);8-13,25,29-30H,6-7,14-24H2,1-5H3,(H,41,49)(H3,39,40,51)(H,52,53,54)/t69-,73-;47-,48-;29-,30-/m000/s1
InChIKeyYZUYBELHCQGAMG-QMYWOHIBSA-N
XLogP5.73
TPSA950.61 Ų
H-Bond Donors9
H-Bond Acceptors64
Rotatable Bonds163
Heavy Atoms254
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003646.30
LogP ≤ 55.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1064

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

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
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158690789
2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid
CID 158155646
[4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158134626
[4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158283747
acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea
CID 145098179
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 166979839
[4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158246137
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138482614
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-1-hydroxy-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138645439
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 138650332
[4-[[(5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 147230576

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate (CID 162060842) is 2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate is CC(C)[C@H](CC(=O)CCN(CCOCCS(=O)(=O)O)C(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C)C(=O)CN1C(=O)C=CC1=O.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C)C(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of 2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is YZUYBELHCQGAMG-QMYWOHIBSA-N. The full InChI is InChI=1S/C80H139N3O32.C56H92N6O20.C38H55N5O13S/c1-68(2)73(78(89)81-69(3)74(85)64-70-8-10-71(11-9-70)67-115-79(90)80(4,5)6)65-72(84)14-15-82(77(88)66-83-75(86)12-13-76(83)87)16-17-92-20-21-94-24-25-96-28-29-98-32-33-100-36-37-102-40-41-104-44-45-106-48-49-108-52-53-110-56-57-112-60-61-114-63-62-113-59-58-111-55-54-109-51-50-107-47-46-105-43-42-103-39-38-101-35-34-99-31-30-97-27-26-95-23-22-93-19-18-91-7;1-43(2)47(52(67)60-48(8-7-16-58-55(57)70)53(68)59-45-11-9-44(10-12-45)42-82-54(69)56(3,4)5)40-46(63)15-17-61(51(66)41-62-49(64)13-14-50(62)65)18-19-72-22-23-74-26-27-76-30-31-78-34-35-80-38-39-81-37-36-79-33-32-77-29-28-75-25-24-73-21-20-71-6;1-25(2)29(22-28(44)14-16-42(17-18-55-19-20-57(52,53)54)34(48)23-43-32(46)12-13-33(43)47)35(49)41-30(7-6-15-40-37(39)51)31(45)21-26-8-10-27(11-9-26)24-56-36(50)38(3,4)5/h8-13,68-69,73H,14-67H2,1-7H3,(H,81,89);9-14,43,47-48H,7-8,15-42H2,1-6H3,(H,59,68)(H,60,67)(H3,57,58,70);8-13,25,29-30H,6-7,14-24H2,1-5H3,(H,41,49)(H3,39,40,51)(H,52,53,54)/t69-,73-;47-,48-;29-,30-/m000/s1.
What are the key properties of 2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate?
2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 3646.30 g/mol, XLogP of 5.73, 163 rotatable bonds, 9 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 162060842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).