2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid

C40H67N6O15P — CID 126637251

IUPAC2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid
SMILESO=CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NC(CCC(=O)N[C@@H](CCC(=O)NC(CCC(=O)NCCCCC(C=O)NP)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C40H67N6O15P/c47-25-13-9-7-5-3-1-2-4-6-8-10-15-33(50)42-29(38(56)57)17-21-35(52)44-31(40(60)61)19-23-36(53)45-30(39(58)59)18-22-34(51)43-28(37(54)55)16-20-32(49)41-24-12-11-14-27(26-48)46-62/h25-31,46H,1-24,62H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t27?,28?,29-,30-,31?/m0/s1
InChIKeyVCBDHYHGBFXPLC-REWWXPOSSA-N
MW902.98 g/mol
LogP1.50
Rot. Bonds40

About 2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid

2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid (PubChem CID 126637251) has the molecular formula C40H67N6O15P and a molecular weight of 902.98 g/mol. Its IUPAC name is 2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid
PubChem CID126637251
Molecular FormulaC40H67N6O15P
Molecular Weight902.98 g/mol
Exact Mass902.44
IUPAC Name2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid
SMILESO=CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NC(CCC(=O)N[C@@H](CCC(=O)NC(CCC(=O)NCCCCC(C=O)NP)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C40H67N6O15P/c47-25-13-9-7-5-3-1-2-4-6-8-10-15-33(50)42-29(38(56)57)17-21-35(52)44-31(40(60)61)19-23-36(53)45-30(39(58)59)18-22-34(51)43-28(37(54)55)16-20-32(49)41-24-12-11-14-27(26-48)46-62/h25-31,46H,1-24,62H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t27?,28?,29-,30-,31?/m0/s1
InChIKeyVCBDHYHGBFXPLC-REWWXPOSSA-N
XLogP1.50
TPSA340.87 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.98
LogP ≤ 51.50
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid with MolForge

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Related Compounds

18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane
CID 143864311
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946729
18-[[(1S)-1-carboxy-4-[[4-[[4-[[4-[[4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946667
14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 134495517
16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 168992358
18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid
CID 89149587
(2S)-2-ethyl-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid
CID 143864284
2,6-bis(6-hydroxyhexanoylamino)hexanoic acid
CID 132936329
(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid
CID 91574406
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
18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 162681415
2-(18-oxooctadecanoylamino)pentanoic acid
CID 123209154

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid?
The IUPAC name of 2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid (CID 126637251) is 2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid?
The canonical SMILES for 2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid is O=CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NC(CCC(=O)N[C@@H](CCC(=O)NC(CCC(=O)NCCCCC(C=O)NP)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid?
The InChIKey is VCBDHYHGBFXPLC-REWWXPOSSA-N. The full InChI is InChI=1S/C40H67N6O15P/c47-25-13-9-7-5-3-1-2-4-6-8-10-15-33(50)42-29(38(56)57)17-21-35(52)44-31(40(60)61)19-23-36(53)45-30(39(58)59)18-22-34(51)43-28(37(54)55)16-20-32(49)41-24-12-11-14-27(26-48)46-62/h25-31,46H,1-24,62H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t27?,28?,29-,30-,31?/m0/s1.
What are the key properties of 2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid?
2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid has a molecular weight of 902.98 g/mol, XLogP of 1.50, 40 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-carboxy-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-(14-oxotetradecanoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-5-[[6-oxo-5-(phosphanylamino)hexyl]amino]pentanoic acid is sourced from PubChem (CID 126637251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).