5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid

C35H57N6O9P — CID 146255549

IUPAC5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCNC(=O)CC(C)(P)CC(=O)O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C35H57N6O9P/c1-22(2)29(41-26(42)12-8-7-9-17-37-27(43)19-35(6,51)20-28(44)45)31(47)40-25(11-10-18-38-33(36)49)30(46)39-24-15-13-23(14-16-24)21-50-32(48)34(3,4)5/h13-16,22,25,29H,7-12,17-21,51H2,1-6H3,(H,37,43)(H,39,46)(H,40,47)(H,41,42)(H,44,45)(H3,36,38,49)/t25?,29-,35?/m0/s1
InChIKeyPIUOHIQBJCYZKI-ZKIGRLESSA-N
MW736.85 g/mol
LogP2.96
Rot. Bonds22

About 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid

5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid (PubChem CID 146255549) has the molecular formula C35H57N6O9P and a molecular weight of 736.85 g/mol. Its IUPAC name is 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid.

Molecular Properties

Compound Name5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid
PubChem CID146255549
Molecular FormulaC35H57N6O9P
Molecular Weight736.85 g/mol
Exact Mass736.39
IUPAC Name5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCNC(=O)CC(C)(P)CC(=O)O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C35H57N6O9P/c1-22(2)29(41-26(42)12-8-7-9-17-37-27(43)19-35(6,51)20-28(44)45)31(47)40-25(11-10-18-38-33(36)49)30(46)39-24-15-13-23(14-16-24)21-50-32(48)34(3,4)5/h13-16,22,25,29H,7-12,17-21,51H2,1-6H3,(H,37,43)(H,39,46)(H,40,47)(H,41,42)(H,44,45)(H3,36,38,49)/t25?,29-,35?/m0/s1
InChIKeyPIUOHIQBJCYZKI-ZKIGRLESSA-N
XLogP2.96
TPSA235.12 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.85
LogP ≤ 52.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid with MolForge

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Related Compounds

[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177817
benzyl 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 166868770
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 166979839
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 139538229
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138482614
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
CID 174100537
CID 174100537
[4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157441864
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 130292942
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethyl-3-sulfanylpropanoate
CID 170216135
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157248877
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 138650332

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid?
The IUPAC name of 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid (CID 146255549) is 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid.
What is the SMILES notation for 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid?
The canonical SMILES for 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid is CC(C)[C@H](NC(=O)CCCCCNC(=O)CC(C)(P)CC(=O)O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.
What is the InChIKey of 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid?
The InChIKey is PIUOHIQBJCYZKI-ZKIGRLESSA-N. The full InChI is InChI=1S/C35H57N6O9P/c1-22(2)29(41-26(42)12-8-7-9-17-37-27(43)19-35(6,51)20-28(44)45)31(47)40-25(11-10-18-38-33(36)49)30(46)39-24-15-13-23(14-16-24)21-50-32(48)34(3,4)5/h13-16,22,25,29H,7-12,17-21,51H2,1-6H3,(H,37,43)(H,39,46)(H,40,47)(H,41,42)(H,44,45)(H3,36,38,49)/t25?,29-,35?/m0/s1.
What are the key properties of 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid?
5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid has a molecular weight of 736.85 g/mol, XLogP of 2.96, 22 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid is sourced from PubChem (CID 146255549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).