(2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid

C39H64N6O15 — CID 159829313

IUPAC(2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
SMILESCCC(=O)[C@@H](CC)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(C)=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C39H64N6O15/c1-4-24(31(48)5-2)10-6-8-21-42-35(52)27(40)11-7-9-20-41-32(49)17-12-25(36(53)54)22-26(47)13-14-29(38(57)58)44-34(51)19-16-30(39(59)60)45-33(50)18-15-28(37(55)56)43-23(3)46/h24-25,27-30H,4-22,40H2,1-3H3,(H,41,49)(H,42,52)(H,43,46)(H,44,51)(H,45,50)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/t24-,25+,27-,28-,29-,30-/m0/s1
InChIKeyNNGHOHWXHDLAMQ-DNWHXVLLSA-N
MW856.97 g/mol
LogP0.40
Rot. Bonds35

About (2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid

(2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid (PubChem CID 159829313) has the molecular formula C39H64N6O15 and a molecular weight of 856.97 g/mol. Its IUPAC name is (2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid.

Molecular Properties

Compound Name(2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
PubChem CID159829313
Molecular FormulaC39H64N6O15
Molecular Weight856.97 g/mol
Exact Mass856.44
IUPAC Name(2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
SMILESCCC(=O)[C@@H](CC)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(C)=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C39H64N6O15/c1-4-24(31(48)5-2)10-6-8-21-42-35(52)27(40)11-7-9-20-41-32(49)17-12-25(36(53)54)22-26(47)13-14-29(38(57)58)44-34(51)19-16-30(39(59)60)45-33(50)18-15-28(37(55)56)43-23(3)46/h24-25,27-30H,4-22,40H2,1-3H3,(H,41,49)(H,42,52)(H,43,46)(H,44,51)(H,45,50)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/t24-,25+,27-,28-,29-,30-/m0/s1
InChIKeyNNGHOHWXHDLAMQ-DNWHXVLLSA-N
XLogP0.40
TPSA354.86 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.97
LogP ≤ 50.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid with MolForge

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Related Compounds

(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
5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid
CID 158553566
(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)-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
(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
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422
(2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 160680379
(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
(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(15-carboxypentadecanoylamino)-4-oxooctanedioic acid;molecular hydrogen
CID 159728248
(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid
CID 157495267
(2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen
CID 159044178
(2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 158843052

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?
The IUPAC name of (2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid (CID 159829313) is (2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid.
What is the SMILES notation for (2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?
The canonical SMILES for (2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid is CCC(=O)[C@@H](CC)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(C)=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?
The InChIKey is NNGHOHWXHDLAMQ-DNWHXVLLSA-N. The full InChI is InChI=1S/C39H64N6O15/c1-4-24(31(48)5-2)10-6-8-21-42-35(52)27(40)11-7-9-20-41-32(49)17-12-25(36(53)54)22-26(47)13-14-29(38(57)58)44-34(51)19-16-30(39(59)60)45-33(50)18-15-28(37(55)56)43-23(3)46/h24-25,27-30H,4-22,40H2,1-3H3,(H,41,49)(H,42,52)(H,43,46)(H,44,51)(H,45,50)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/t24-,25+,27-,28-,29-,30-/m0/s1.
What are the key properties of (2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?
(2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid has a molecular weight of 856.97 g/mol, XLogP of 0.40, 35 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid is sourced from PubChem (CID 159829313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).