(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

C40H69N3O13 — CID 159728248

IUPAC(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
SMILESCC(=O)[C@@H](C)CCCCNC(=O)CC[C@H](NC(=O)CCC(CC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O.[H][H]
InChIInChI=1S/C40H67N3O13.H2/c1-28(29(2)44)17-15-16-26-41-34(46)25-23-33(40(55)56)43-36(48)24-20-30(38(51)52)27-31(45)21-22-32(39(53)54)42-35(47)18-13-11-9-7-5-3-4-6-8-10-12-14-19-37(49)50;/h28,30,32-33H,3-27H2,1-2H3,(H,41,46)(H,42,47)(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56);1H/t28-,30?,32-,33-;/m0./s1
InChIKeyNAXDHOXWVVDAHG-RGQJFGFWSA-N
MW800.00 g/mol
LogP5.43
Rot. Bonds37

About (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

(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 (PubChem CID 159728248) has the molecular formula C40H69N3O13 and a molecular weight of 800.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159728248
Molecular FormulaC40H69N3O13
Molecular Weight800.00 g/mol
Exact Mass799.48
IUPAC Name(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
SMILESCC(=O)[C@@H](C)CCCCNC(=O)CC[C@H](NC(=O)CCC(CC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O.[H][H]
InChIInChI=1S/C40H67N3O13.H2/c1-28(29(2)44)17-15-16-26-41-34(46)25-23-33(40(55)56)43-36(48)24-20-30(38(51)52)27-31(45)21-22-32(39(53)54)42-35(47)18-13-11-9-7-5-3-4-6-8-10-12-14-19-37(49)50;/h28,30,32-33H,3-27H2,1-2H3,(H,41,46)(H,42,47)(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56);1H/t28-,30?,32-,33-;/m0./s1
InChIKeyNAXDHOXWVVDAHG-RGQJFGFWSA-N
XLogP5.43
TPSA270.64 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.00
LogP ≤ 55.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
(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
18-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118071019
(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
18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 148761724
(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)-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
2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 164977488
(2R)-2-[3-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 89470049
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343
(2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride
CID 162005743

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@@H](C)CCCCNC(=O)CC[C@H](NC(=O)CCC(CC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O.[H][H].
What is the InChIKey of (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?
The InChIKey is NAXDHOXWVVDAHG-RGQJFGFWSA-N. The full InChI is InChI=1S/C40H67N3O13.H2/c1-28(29(2)44)17-15-16-26-41-34(46)25-23-33(40(55)56)43-36(48)24-20-30(38(51)52)27-31(45)21-22-32(39(53)54)42-35(47)18-13-11-9-7-5-3-4-6-8-10-12-14-19-37(49)50;/h28,30,32-33H,3-27H2,1-2H3,(H,41,46)(H,42,47)(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56);1H/t28-,30?,32-,33-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 800.00 g/mol, XLogP of 5.43, 37 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159728248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).