[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl N-[(3S)-1-methoxy-2-oxo-5-phenylpentan-3-yl]carbamate

C26H35N3O5 — CID 162193083

IUPAC[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl N-[(3S)-1-methoxy-2-oxo-5-phenylpentan-3-yl]carbamate
SMILESCOCC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccc(NC(=O)[C@@H](N)CC(C)C)cc1
InChIInChI=1S/C26H35N3O5/c1-18(2)15-22(27)25(31)28-21-12-9-20(10-13-21)16-34-26(32)29-23(24(30)17-33-3)14-11-19-7-5-4-6-8-19/h4-10,12-13,18,22-23H,11,14-17,27H2,1-3H3,(H,28,31)(H,29,32)/t22-,23-/m0/s1
InChIKeyWHZRUCUFSVYGNQ-GOTSBHOMSA-N
MW469.58 g/mol
LogP3.44
Rot. Bonds13

About [4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl N-[(3S)-1-methoxy-2-oxo-5-phenylpentan-3-yl]carbamate

[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl N-[(3S)-1-methoxy-2-oxo-5-phenylpentan-3-yl]carbamate (PubChem CID 162193083) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is [4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl N-[(3S)-1-methoxy-2-oxo-5-phenylpentan-3-yl]carbamate.

Molecular Properties

Compound Name[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl N-[(3S)-1-methoxy-2-oxo-5-phenylpentan-3-yl]carbamate
PubChem CID162193083
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Name[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl N-[(3S)-1-methoxy-2-oxo-5-phenylpentan-3-yl]carbamate
SMILESCOCC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccc(NC(=O)[C@@H](N)CC(C)C)cc1
InChIInChI=1S/C26H35N3O5/c1-18(2)15-22(27)25(31)28-21-12-9-20(10-13-21)16-34-26(32)29-23(24(30)17-33-3)14-11-19-7-5-4-6-8-19/h4-10,12-13,18,22-23H,11,14-17,27H2,1-3H3,(H,28,31)(H,29,32)/t22-,23-/m0/s1
InChIKeyWHZRUCUFSVYGNQ-GOTSBHOMSA-N
XLogP3.44
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-(1-chloro-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929890
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349
(2S)-2-amino-N-[(3S)-2-oxo-5-phenyl-1-phenylmethoxypentan-3-yl]-4-phenylbutanamide;hydrochloride
CID 23551238
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929893
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209
benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7298999
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[1-(3,5-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 14440813
methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
CID 59193171
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl N-[(3S)-1-methoxy-2-oxo-5-phenylpentan-3-yl]carbamate?
The IUPAC name of [4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl N-[(3S)-1-methoxy-2-oxo-5-phenylpentan-3-yl]carbamate (CID 162193083) is [4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl N-[(3S)-1-methoxy-2-oxo-5-phenylpentan-3-yl]carbamate.
What is the SMILES notation for [4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl N-[(3S)-1-methoxy-2-oxo-5-phenylpentan-3-yl]carbamate?
The canonical SMILES for [4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl N-[(3S)-1-methoxy-2-oxo-5-phenylpentan-3-yl]carbamate is COCC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccc(NC(=O)[C@@H](N)CC(C)C)cc1.
What is the InChIKey of [4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl N-[(3S)-1-methoxy-2-oxo-5-phenylpentan-3-yl]carbamate?
The InChIKey is WHZRUCUFSVYGNQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-18(2)15-22(27)25(31)28-21-12-9-20(10-13-21)16-34-26(32)29-23(24(30)17-33-3)14-11-19-7-5-4-6-8-19/h4-10,12-13,18,22-23H,11,14-17,27H2,1-3H3,(H,28,31)(H,29,32)/t22-,23-/m0/s1.
What are the key properties of [4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl N-[(3S)-1-methoxy-2-oxo-5-phenylpentan-3-yl]carbamate?
[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl N-[(3S)-1-methoxy-2-oxo-5-phenylpentan-3-yl]carbamate has a molecular weight of 469.58 g/mol, XLogP of 3.44, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl N-[(3S)-1-methoxy-2-oxo-5-phenylpentan-3-yl]carbamate is sourced from PubChem (CID 162193083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).