(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

C45H78N4O12 — CID 160685418

IUPAC(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
SMILESCC(=O)C[C@@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(C)=O
InChIInChI=1S/C45H78N4O12/c1-33(50)31-35(34(2)51)21-17-19-30-48-43(57)38(46)22-18-20-29-47-40(53)28-25-36(44(58)59)32-37(52)26-27-39(45(60)61)49-41(54)23-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-42(55)56/h35-36,38-39H,3-32,46H2,1-2H3,(H,47,53)(H,48,57)(H,49,54)(H,55,56)(H,58,59)(H,60,61)/t35-,36-,38+,39+/m1/s1
InChIKeyHQVLNFOVNDMVBG-DDLQZHSQSA-N
MW867.13 g/mol
LogP6.19
Rot. Bonds42

About (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

(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 (PubChem CID 160685418) has the molecular formula C45H78N4O12 and a molecular weight of 867.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160685418
Molecular FormulaC45H78N4O12
Molecular Weight867.13 g/mol
Exact Mass866.56
IUPAC Name(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
SMILESCC(=O)C[C@@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(C)=O
InChIInChI=1S/C45H78N4O12/c1-33(50)31-35(34(2)51)21-17-19-30-48-43(57)38(46)22-18-20-29-47-40(53)28-25-36(44(58)59)32-37(52)26-27-39(45(60)61)49-41(54)23-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-42(55)56/h35-36,38-39H,3-32,46H2,1-2H3,(H,47,53)(H,48,57)(H,49,54)(H,55,56)(H,58,59)(H,60,61)/t35-,36-,38+,39+/m1/s1
InChIKeyHQVLNFOVNDMVBG-DDLQZHSQSA-N
XLogP6.19
TPSA276.43 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.13
LogP ≤ 56.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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)-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-[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)-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,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-[[(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
(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane)
CID 161446209
(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
5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid
CID 158553566
16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 167032951
(2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 165024771

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)C[C@@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(C)=O.
What is the InChIKey of (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?
The InChIKey is HQVLNFOVNDMVBG-DDLQZHSQSA-N. The full InChI is InChI=1S/C45H78N4O12/c1-33(50)31-35(34(2)51)21-17-19-30-48-43(57)38(46)22-18-20-29-47-40(53)28-25-36(44(58)59)32-37(52)26-27-39(45(60)61)49-41(54)23-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-42(55)56/h35-36,38-39H,3-32,46H2,1-2H3,(H,47,53)(H,48,57)(H,49,54)(H,55,56)(H,58,59)(H,60,61)/t35-,36-,38+,39+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 867.13 g/mol, XLogP of 6.19, 42 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160685418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).