[(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid

C30H42N4O6 — CID 118495795

IUPAC[(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid
SMILESCC(C)C(C=O)NCC[C@H](Cc1ccccc1)C(Cc1ccccc1)(NC(=O)O)N(NC(=O)O)[C@H](C=O)C(C)C
InChIInChI=1S/C30H42N4O6/c1-21(2)26(19-35)31-16-15-25(17-23-11-7-5-8-12-23)30(32-28(37)38,18-24-13-9-6-10-14-24)34(33-29(39)40)27(20-36)22(3)4/h5-14,19-22,25-27,31-33H,15-18H2,1-4H3,(H,37,38)(H,39,40)/t25-,26?,27-,30?/m1/s1
InChIKeyNMFXETAQUSWHTO-NZELDZCKSA-N
MW554.69 g/mol
LogP3.96
Rot. Bonds17

About [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid

[(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid (PubChem CID 118495795) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid
PubChem CID118495795
Molecular FormulaC30H42N4O6
Molecular Weight554.69 g/mol
Exact Mass554.31
IUPAC Name[(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid
SMILESCC(C)C(C=O)NCC[C@H](Cc1ccccc1)C(Cc1ccccc1)(NC(=O)O)N(NC(=O)O)[C@H](C=O)C(C)C
InChIInChI=1S/C30H42N4O6/c1-21(2)26(19-35)31-16-15-25(17-23-11-7-5-8-12-23)30(32-28(37)38,18-24-13-9-6-10-14-24)34(33-29(39)40)27(20-36)22(3)4/h5-14,19-22,25-27,31-33H,15-18H2,1-4H3,(H,37,38)(H,39,40)/t25-,26?,27-,30?/m1/s1
InChIKeyNMFXETAQUSWHTO-NZELDZCKSA-N
XLogP3.96
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid
CID 118495769
[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid
CID 87387345
[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid
CID 87388739
(2-methyl-1-oxo-3-phenylpropan-2-yl)carbamic acid
CID 87612069
(2S)-N-[(2R)-2-benzyl-1-hydroxy-3-oxopropan-2-yl]-2-(methylamino)-3-phenylpropanamide
CID 155138038
2-chloro-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 2784737
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
(2S)-2-benzyl-3-methylbutanal
CID 12021275
[(2R)-2-benzyl-1-hydroxy-3,3-dimethylbutan-2-yl]carbamic acid
CID 68901550
(2S)-2-benzyl-3,3-dimethylbutanal
CID 12021277
(2S)-2-(methylamino)-3-phenylpropanal
CID 22820878
acetic acid;N-ethyl-1-phenylpropan-2-amine
CID 22214099

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid?
The IUPAC name of [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid (CID 118495795) is [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid.
What is the SMILES notation for [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid?
The canonical SMILES for [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid is CC(C)C(C=O)NCC[C@H](Cc1ccccc1)C(Cc1ccccc1)(NC(=O)O)N(NC(=O)O)[C@H](C=O)C(C)C.
What is the InChIKey of [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid?
The InChIKey is NMFXETAQUSWHTO-NZELDZCKSA-N. The full InChI is InChI=1S/C30H42N4O6/c1-21(2)26(19-35)31-16-15-25(17-23-11-7-5-8-12-23)30(32-28(37)38,18-24-13-9-6-10-14-24)34(33-29(39)40)27(20-36)22(3)4/h5-14,19-22,25-27,31-33H,15-18H2,1-4H3,(H,37,38)(H,39,40)/t25-,26?,27-,30?/m1/s1.
What are the key properties of [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid?
[(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid has a molecular weight of 554.69 g/mol, XLogP of 3.96, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid is sourced from PubChem (CID 118495795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).