(2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid

C40H73N5O9 — CID 161107323

IUPAC(2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid
SMILESCC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C40H73N5O9/c1-30(46)34(41)21-15-17-27-44-39(52)36(43)23-16-18-28-45-38(51)35(42)22-13-10-12-19-32(47)26-25-31(40(53)54)29-33(48)20-11-8-6-4-2-3-5-7-9-14-24-37(49)50/h31,34-36H,2-29,41-43H2,1H3,(H,44,52)(H,45,51)(H,49,50)(H,53,54)/t31-,34+,35+,36+/m1/s1
InChIKeyDFJNPLKAEKSUEI-BAKXNGGISA-N
MW768.05 g/mol
LogP4.86
Rot. Bonds38

About (2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid

(2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid (PubChem CID 161107323) has the molecular formula C40H73N5O9 and a molecular weight of 768.05 g/mol. Its IUPAC name is (2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid
PubChem CID161107323
Molecular FormulaC40H73N5O9
Molecular Weight768.05 g/mol
Exact Mass767.54
IUPAC Name(2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid
SMILESCC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C40H73N5O9/c1-30(46)34(41)21-15-17-27-44-39(52)36(43)23-16-18-28-45-38(51)35(42)22-13-10-12-19-32(47)26-25-31(40(53)54)29-33(48)20-11-8-6-4-2-3-5-7-9-14-24-37(49)50/h31,34-36H,2-29,41-43H2,1H3,(H,44,52)(H,45,51)(H,49,50)(H,53,54)/t31-,34+,35+,36+/m1/s1
InChIKeyDFJNPLKAEKSUEI-BAKXNGGISA-N
XLogP4.86
TPSA262.07 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.05
LogP ≤ 54.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 165024771
(2R)-2-[(9S)-9-amino-3,10-dioxotetradecyl]-4-oxoheptadecanedioic acid;(3S)-3-aminohexan-2-one;14-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid;methane
CID 159072990
(2R,7S)-2-[3-[[(5S)-6-[[(5R)-5-acetyl-7-oxooctyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid
CID 160685418
(2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one
CID 158855919
(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid
CID 158626288
16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one
CID 159730298
(2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid
CID 160793848
18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid
CID 89495873
(19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane)
CID 157217653
(2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
CID 161153997
7-[[(2R)-2-aminopentanoyl]amino]heptanoic acid
CID 103869350
6-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103868717

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid?
The IUPAC name of (2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid (CID 161107323) is (2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid.
What is the SMILES notation for (2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid?
The canonical SMILES for (2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid is CC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid?
The InChIKey is DFJNPLKAEKSUEI-BAKXNGGISA-N. The full InChI is InChI=1S/C40H73N5O9/c1-30(46)34(41)21-15-17-27-44-39(52)36(43)23-16-18-28-45-38(51)35(42)22-13-10-12-19-32(47)26-25-31(40(53)54)29-33(48)20-11-8-6-4-2-3-5-7-9-14-24-37(49)50/h31,34-36H,2-29,41-43H2,1H3,(H,44,52)(H,45,51)(H,49,50)(H,53,54)/t31-,34+,35+,36+/m1/s1.
What are the key properties of (2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid?
(2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid has a molecular weight of 768.05 g/mol, XLogP of 4.86, 38 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid is sourced from PubChem (CID 161107323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).