2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid

C36H52N4O9 — CID 56675009

IUPAC2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)C(C(=O)COc1ccccc1)C(O)C(=O)O)C(C)C)C(=O)N(C)c1ccccn1
InChIInChI=1S/C36H52N4O9/c1-8-23(6)31(35(46)40(7)29-16-12-13-17-37-29)39-33(44)25(22(4)5)19-27(41)26(18-21(2)3)38-34(45)30(32(43)36(47)48)28(42)20-49-24-14-10-9-11-15-24/h9-17,21-23,25-27,30-32,41,43H,8,18-20H2,1-7H3,(H,38,45)(H,39,44)(H,47,48)/t23-,25+,26+,27?,30?,31+,32?/m1/s1
InChIKeyMRCDCBFNFBQWQV-WOECRGELSA-N
MW684.83 g/mol
LogP2.84
Rot. Bonds20

About 2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid

2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid (PubChem CID 56675009) has the molecular formula C36H52N4O9 and a molecular weight of 684.83 g/mol. Its IUPAC name is 2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid
PubChem CID56675009
Molecular FormulaC36H52N4O9
Molecular Weight684.83 g/mol
Exact Mass684.37
IUPAC Name2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)C(C(=O)COc1ccccc1)C(O)C(=O)O)C(C)C)C(=O)N(C)c1ccccn1
InChIInChI=1S/C36H52N4O9/c1-8-23(6)31(35(46)40(7)29-16-12-13-17-37-29)39-33(44)25(22(4)5)19-27(41)26(18-21(2)3)38-34(45)30(32(43)36(47)48)28(42)20-49-24-14-10-9-11-15-24/h9-17,21-23,25-27,30-32,41,43H,8,18-20H2,1-7H3,(H,38,45)(H,39,44)(H,47,48)/t23-,25+,26+,27?,30?,31+,32?/m1/s1
InChIKeyMRCDCBFNFBQWQV-WOECRGELSA-N
XLogP2.84
TPSA195.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.83
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid with MolForge

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Related Compounds

(3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid
CID 56664679
(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid
CID 46905370
(3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid
CID 56664680
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxobutan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide
CID 71716641
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxopropan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide
CID 71717248
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide
CID 71719077
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide
CID 71720295
(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 44324167
3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide
CID 18517631
3-(4-butoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide
CID 18517637
3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid
CID 44545031
(1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide
CID 70349887

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid?
The IUPAC name of 2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid (CID 56675009) is 2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid.
What is the SMILES notation for 2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid?
The canonical SMILES for 2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid is CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)C(C(=O)COc1ccccc1)C(O)C(=O)O)C(C)C)C(=O)N(C)c1ccccn1.
What is the InChIKey of 2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid?
The InChIKey is MRCDCBFNFBQWQV-WOECRGELSA-N. The full InChI is InChI=1S/C36H52N4O9/c1-8-23(6)31(35(46)40(7)29-16-12-13-17-37-29)39-33(44)25(22(4)5)19-27(41)26(18-21(2)3)38-34(45)30(32(43)36(47)48)28(42)20-49-24-14-10-9-11-15-24/h9-17,21-23,25-27,30-32,41,43H,8,18-20H2,1-7H3,(H,38,45)(H,39,44)(H,47,48)/t23-,25+,26+,27?,30?,31+,32?/m1/s1.
What are the key properties of 2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid?
2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid has a molecular weight of 684.83 g/mol, XLogP of 2.84, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]carbamoyl]-4-oxo-5-phenoxypentanoic acid is sourced from PubChem (CID 56675009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).