benzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C26H41N3O5 — CID 127263538

IUPACbenzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N([C@H](C=O)CC(C)C)[C@H](CC(C)C)C(N)=O
InChIInChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)29(23(24(27)31)14-19(5)6)25(32)22(13-18(3)4)28-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H2,27,31)(H,28,33)/t21-,22-,23+/m0/s1
InChIKeyMQUQNJIRJAJICL-RJGXRXQPSA-N
MW475.63 g/mol
LogP3.67
Rot. Bonds14

About benzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 127263538) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID127263538
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC Namebenzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N([C@H](C=O)CC(C)C)[C@H](CC(C)C)C(N)=O
InChIInChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)29(23(24(27)31)14-19(5)6)25(32)22(13-18(3)4)28-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H2,27,31)(H,28,33)/t21-,22-,23+/m0/s1
InChIKeyMQUQNJIRJAJICL-RJGXRXQPSA-N
XLogP3.67
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-N-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]carbamate
CID 174391561
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083
benzyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate
CID 10178881
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59117854
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10346223
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-2-[(4-methyl-1-oxopentan-2-yl)amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate
CID 73014185
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 127263538) is benzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N([C@H](C=O)CC(C)C)[C@H](CC(C)C)C(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is MQUQNJIRJAJICL-RJGXRXQPSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)29(23(24(27)31)14-19(5)6)25(32)22(13-18(3)4)28-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H2,27,31)(H,28,33)/t21-,22-,23+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 475.63 g/mol, XLogP of 3.67, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 127263538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).