phenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H43N3O5 — CID 100982788

IUPACphenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCCC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)Oc1ccccc1)C(C)C)[C@H](C)O
InChIInChI=1S/C30H43N3O5/c1-5-6-7-14-19-25(22(4)34)31-28(35)26(20-23-15-10-8-11-16-23)32-29(36)27(21(2)3)33-30(37)38-24-17-12-9-13-18-24/h8-13,15-18,21-22,25-27,34H,5-7,14,19-20H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)/t22-,25-,26?,27?/m0/s1
InChIKeyOCUHQCPQBFMDQM-ZCCZHYTLSA-N
MW525.69 g/mol
LogP4.36
Rot. Bonds15

About phenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

phenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 100982788) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is phenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID100982788
Molecular FormulaC30H43N3O5
Molecular Weight525.69 g/mol
Exact Mass525.32
IUPAC Namephenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCCC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)Oc1ccccc1)C(C)C)[C@H](C)O
InChIInChI=1S/C30H43N3O5/c1-5-6-7-14-19-25(22(4)34)31-28(35)26(20-23-15-10-8-11-16-23)32-29(36)27(21(2)3)33-30(37)38-24-17-12-9-13-18-24/h8-13,15-18,21-22,25-27,34H,5-7,14,19-20H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)/t22-,25-,26?,27?/m0/s1
InChIKeyOCUHQCPQBFMDQM-ZCCZHYTLSA-N
XLogP4.36
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.69
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

phenyl N-[1-[[1-[[(2R,3R)-2-hydroxynonan-3-yl]amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 100982791
phenyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
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(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253
(2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 90419450
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
(3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide
CID 59065694
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18310116
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate
CID 44582163
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 10100616
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708

Frequently Asked Questions

What is the IUPAC name of phenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of phenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 100982788) is phenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for phenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCCC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)Oc1ccccc1)C(C)C)[C@H](C)O.
What is the InChIKey of phenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OCUHQCPQBFMDQM-ZCCZHYTLSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-5-6-7-14-19-25(22(4)34)31-28(35)26(20-23-15-10-8-11-16-23)32-29(36)27(21(2)3)33-30(37)38-24-17-12-9-13-18-24/h8-13,15-18,21-22,25-27,34H,5-7,14,19-20H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)/t22-,25-,26?,27?/m0/s1.
What are the key properties of phenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
phenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 525.69 g/mol, XLogP of 4.36, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 100982788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).