18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid

C65H111N7O15 — CID 161433127

IUPAC18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid
SMILESCC[C@H](C)[C@H](NNC(CCCCNC(=O)COCC(=O)CCCCOCCOCCOCCCCC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)CN)C(=O)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C65H111N7O15/c1-3-50(2)62(64(82)63(81)57-30-25-39-72(57)65(83)55(67)46-51-33-35-53(74)36-34-51)71-70-56(58(76)47-66)29-18-21-37-69-60(78)49-87-48-54(75)27-20-23-41-85-43-45-86-44-42-84-40-22-19-26-52(73)28-24-38-68-59(77)31-16-14-12-10-8-6-4-5-7-9-11-13-15-17-32-61(79)80/h33-36,50,55-57,62,70-71,74H,3-32,37-49,66-67H2,1-2H3,(H,68,77)(H,69,78)(H,79,80)/t50-,55-,56?,57-,62-/m0/s1
InChIKeyKYIQKZYOVLAZAJ-RTDRELEFSA-N
MW1230.64 g/mol
LogP6.85
Rot. Bonds59

About 18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid

18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid (PubChem CID 161433127) has the molecular formula C65H111N7O15 and a molecular weight of 1230.64 g/mol. Its IUPAC name is 18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid
PubChem CID161433127
Molecular FormulaC65H111N7O15
Molecular Weight1230.64 g/mol
Exact Mass1229.81
IUPAC Name18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid
SMILESCC[C@H](C)[C@H](NNC(CCCCNC(=O)COCC(=O)CCCCOCCOCCOCCCCC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)CN)C(=O)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C65H111N7O15/c1-3-50(2)62(64(82)63(81)57-30-25-39-72(57)65(83)55(67)46-51-33-35-53(74)36-34-51)71-70-56(58(76)47-66)29-18-21-37-69-60(78)49-87-48-54(75)27-20-23-41-85-43-45-86-44-42-84-40-22-19-26-52(73)28-24-38-68-59(77)31-16-14-12-10-8-6-4-5-7-9-11-13-15-17-32-61(79)80/h33-36,50,55-57,62,70-71,74H,3-32,37-49,66-67H2,1-2H3,(H,68,77)(H,69,78)(H,79,80)/t50-,55-,56?,57-,62-/m0/s1
InChIKeyKYIQKZYOVLAZAJ-RTDRELEFSA-N
XLogP6.85
TPSA334.41 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds59
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001230.64
LogP ≤ 56.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid with MolForge

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Related Compounds

(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 155801615
acetic acid;(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 155977608
N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide
CID 159345912
(2S,5S)-5-amino-N-[2-[2-[(8S)-8-amino-9-[(2S)-2-cyanopyrrolidin-1-yl]-2,9-dioxononoxy]ethoxy]ethyl]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanamide
CID 91451042
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 147658290
(4S)-4-amino-5-[(2S)-2-[[2-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 25077434
(3S)-6-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-amino-2-oxo-4-phenylbutanoyl]pyrrolidin-1-yl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-[2-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(3S,4S)-1-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4,5-dioxohexanoic acid
CID 169434829
(4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 161449808
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71572721
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 18246438
4-amino-5-[2-[[1-[2-[[1-[[1-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22365753
(4S)-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-oxopentanoic acid
CID 10350740

Frequently Asked Questions

What is the IUPAC name of 18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid (CID 161433127) is 18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid is CC[C@H](C)[C@H](NNC(CCCCNC(=O)COCC(=O)CCCCOCCOCCOCCCCC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)CN)C(=O)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of 18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid?
The InChIKey is KYIQKZYOVLAZAJ-RTDRELEFSA-N. The full InChI is InChI=1S/C65H111N7O15/c1-3-50(2)62(64(82)63(81)57-30-25-39-72(57)65(83)55(67)46-51-33-35-53(74)36-34-51)71-70-56(58(76)47-66)29-18-21-37-69-60(78)49-87-48-54(75)27-20-23-41-85-43-45-86-44-42-84-40-22-19-26-52(73)28-24-38-68-59(77)31-16-14-12-10-8-6-4-5-7-9-11-13-15-17-32-61(79)80/h33-36,50,55-57,62,70-71,74H,3-32,37-49,66-67H2,1-2H3,(H,68,77)(H,69,78)(H,79,80)/t50-,55-,56?,57-,62-/m0/s1.
What are the key properties of 18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid?
18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1230.64 g/mol, XLogP of 6.85, 59 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 161433127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).