[4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate

C30H42N4O5 — CID 71248375

IUPAC[4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate
SMILESCCC(=O)OCc1ccc(NC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C30H42N4O5/c1-5-26(35)39-20-22-14-16-23(17-15-22)32-29(38)34-24(13-9-10-18-31)28(37)33-25(27(36)30(2,3)4)19-21-11-7-6-8-12-21/h6-8,11-12,14-17,24-25H,5,9-10,13,18-20,31H2,1-4H3,(H,33,37)(H2,32,34,38)/t24-,25-/m0/s1
InChIKeyFRCFQKUOGBFHCT-DQEYMECFSA-N
MW538.69 g/mol
LogP4.10
Rot. Bonds14

About [4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate

[4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate (PubChem CID 71248375) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate.

Molecular Properties

Compound Name[4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate
PubChem CID71248375
Molecular FormulaC30H42N4O5
Molecular Weight538.69 g/mol
Exact Mass538.32
IUPAC Name[4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate
SMILESCCC(=O)OCc1ccc(NC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C30H42N4O5/c1-5-26(35)39-20-22-14-16-23(17-15-22)32-29(38)34-24(13-9-10-18-31)28(37)33-25(27(36)30(2,3)4)19-21-11-7-6-8-12-21/h6-8,11-12,14-17,24-25H,5,9-10,13,18-20,31H2,1-4H3,(H,33,37)(H2,32,34,38)/t24-,25-/m0/s1
InChIKeyFRCFQKUOGBFHCT-DQEYMECFSA-N
XLogP4.10
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate with MolForge

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Related Compounds

[4-[[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 163515152
(2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide
CID 144894754
(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide
CID 59265060
[4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate
CID 70899415
[4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 167691462
6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 135202870
(2S)-6-amino-N-(4-methylphenyl)-2-[(4-phenylphenyl)carbamoylamino]hexanamide
CID 91424137
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69109708
(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 90970724
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 70500818

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate?
The IUPAC name of [4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate (CID 71248375) is [4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate.
What is the SMILES notation for [4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate?
The canonical SMILES for [4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate is CCC(=O)OCc1ccc(NC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate?
The InChIKey is FRCFQKUOGBFHCT-DQEYMECFSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-5-26(35)39-20-22-14-16-23(17-15-22)32-29(38)34-24(13-9-10-18-31)28(37)33-25(27(36)30(2,3)4)19-21-11-7-6-8-12-21/h6-8,11-12,14-17,24-25H,5,9-10,13,18-20,31H2,1-4H3,(H,33,37)(H2,32,34,38)/t24-,25-/m0/s1.
What are the key properties of [4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate?
[4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate has a molecular weight of 538.69 g/mol, XLogP of 4.10, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate is sourced from PubChem (CID 71248375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).