(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

C71H132N6O16 — CID 159072990

IUPAC(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
SMILESC.CC(=O)[C@@H](C)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.CCCCC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.CCC[C@H](N)C(C)=O
InChIInChI=1S/C33H60N4O8.C31H55NO7.C6H13NO.CH4/c1-25(26(2)38)17-13-15-24-36-32(43)27(34)18-14-16-23-35-29(39)22-21-28(33(44)45)37-30(40)19-11-9-7-5-3-4-6-8-10-12-20-31(41)42;1-2-3-20-29(35)28(32)19-15-12-14-17-26(33)23-22-25(31(38)39)24-27(34)18-13-10-8-6-4-5-7-9-11-16-21-30(36)37;1-3-4-6(7)5(2)8;/h25,27-28H,3-24,34H2,1-2H3,(H,35,39)(H,36,43)(H,37,40)(H,41,42)(H,44,45);25,28H,2-24,32H2,1H3,(H,36,37)(H,38,39);6H,3-4,7H2,1-2H3;1H4/t25-,27-,28-;25-,28+;6-;/m010./s1
InChIKeyJZWZWJMGFGOHQE-ZANDMLEQSA-N
MW1325.86 g/mol
LogP12.36
Rot. Bonds62

About (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

(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 (PubChem CID 159072990) has the molecular formula C71H132N6O16 and a molecular weight of 1325.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159072990
Molecular FormulaC71H132N6O16
Molecular Weight1325.86 g/mol
Exact Mass1324.97
IUPAC Name(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
SMILESC.CC(=O)[C@@H](C)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.CCCCC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.CCC[C@H](N)C(C)=O
InChIInChI=1S/C33H60N4O8.C31H55NO7.C6H13NO.CH4/c1-25(26(2)38)17-13-15-24-36-32(43)27(34)18-14-16-23-35-29(39)22-21-28(33(44)45)37-30(40)19-11-9-7-5-3-4-6-8-10-12-20-31(41)42;1-2-3-20-29(35)28(32)19-15-12-14-17-26(33)23-22-25(31(38)39)24-27(34)18-13-10-8-6-4-5-7-9-11-16-21-30(36)37;1-3-4-6(7)5(2)8;/h25,27-28H,3-24,34H2,1-2H3,(H,35,39)(H,36,43)(H,37,40)(H,41,42)(H,44,45);25,28H,2-24,32H2,1H3,(H,36,37)(H,38,39);6H,3-4,7H2,1-2H3;1H4/t25-,27-,28-;25-,28+;6-;/m010./s1
InChIKeyJZWZWJMGFGOHQE-ZANDMLEQSA-N
XLogP12.36
TPSA399.91 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds62
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001325.86
LogP ≤ 512.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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,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,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,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 165024771
(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
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-[(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
(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)-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)-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)-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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.CC(=O)[C@@H](C)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.CCCCC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.CCC[C@H](N)C(C)=O.
What is the InChIKey of (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?
The InChIKey is JZWZWJMGFGOHQE-ZANDMLEQSA-N. The full InChI is InChI=1S/C33H60N4O8.C31H55NO7.C6H13NO.CH4/c1-25(26(2)38)17-13-15-24-36-32(43)27(34)18-14-16-23-35-29(39)22-21-28(33(44)45)37-30(40)19-11-9-7-5-3-4-6-8-10-12-20-31(41)42;1-2-3-20-29(35)28(32)19-15-12-14-17-26(33)23-22-25(31(38)39)24-27(34)18-13-10-8-6-4-5-7-9-11-16-21-30(36)37;1-3-4-6(7)5(2)8;/h25,27-28H,3-24,34H2,1-2H3,(H,35,39)(H,36,43)(H,37,40)(H,41,42)(H,44,45);25,28H,2-24,32H2,1H3,(H,36,37)(H,38,39);6H,3-4,7H2,1-2H3;1H4/t25-,27-,28-;25-,28+;6-;/m010./s1.
What are the key properties of (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?
(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 has a molecular weight of 1325.86 g/mol, XLogP of 12.36, 62 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159072990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).