[4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate

C30H36N4O4 — CID 14373516

IUPAC[4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate
SMILESCc1cc(OC(=O)Nc2ccccc2)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C30H36N4O4/c1-20-17-25(38-30(37)34-24-14-8-5-9-15-24)18-21(2)26(20)19-27(31)29(36)33-22(3)28(35)32-16-10-13-23-11-6-4-7-12-23/h4-9,11-12,14-15,17-18,22,27H,10,13,16,19,31H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/t22-,27+/m1/s1
InChIKeyQJCGYMTYWNMPJX-AMGIVPHBSA-N
MW516.64 g/mol
LogP4.04
Rot. Bonds11

About [4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate

[4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate (PubChem CID 14373516) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate
PubChem CID14373516
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Name[4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate
SMILESCc1cc(OC(=O)Nc2ccccc2)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C30H36N4O4/c1-20-17-25(38-30(37)34-24-14-8-5-9-15-24)18-21(2)26(20)19-27(31)29(36)33-22(3)28(35)32-16-10-13-23-11-6-4-7-12-23/h4-9,11-12,14-15,17-18,22,27H,10,13,16,19,31H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/t22-,27+/m1/s1
InChIKeyQJCGYMTYWNMPJX-AMGIVPHBSA-N
XLogP4.04
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate with MolForge

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Related Compounds

(2R)-2-amino-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 154152987
2-amino-3-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 70409487
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide
CID 14599656
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide
CID 70362483
ethyl 4-[3-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]propyl]benzoate
CID 14599671
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride
CID 70362479
3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 14209584
[(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid
CID 70494365
(2R)-2-(carbamoylamino)-N-(3-phenylpropyl)propanamide
CID 94187133
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-1-enylamino)propan-2-yl]propanamide
CID 70362543
(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide
CID 14208584

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate?
The IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate (CID 14373516) is [4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate.
What is the SMILES notation for [4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate?
The canonical SMILES for [4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate is Cc1cc(OC(=O)Nc2ccccc2)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1.
What is the InChIKey of [4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate?
The InChIKey is QJCGYMTYWNMPJX-AMGIVPHBSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-20-17-25(38-30(37)34-24-14-8-5-9-15-24)18-21(2)26(20)19-27(31)29(36)33-22(3)28(35)32-16-10-13-23-11-6-4-7-12-23/h4-9,11-12,14-15,17-18,22,27H,10,13,16,19,31H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/t22-,27+/m1/s1.
What are the key properties of [4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate?
[4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate has a molecular weight of 516.64 g/mol, XLogP of 4.04, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate is sourced from PubChem (CID 14373516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).