benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C35H53N5O6 — CID 54472548

IUPACbenzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN(CCCCN)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H53N5O6/c1-26(2)22-30(38-34(43)45-24-28-14-7-5-8-15-28)32(41)37-19-13-21-40(20-12-11-18-36)33(42)31(23-27(3)4)39-35(44)46-25-29-16-9-6-10-17-29/h5-10,14-17,26-27,30-31H,11-13,18-25,36H2,1-4H3,(H,37,41)(H,38,43)(H,39,44)/t30-,31-/m0/s1
InChIKeyXJILTUKIHKXBEW-CONSDPRKSA-N
MW639.84 g/mol
LogP4.74
Rot. Bonds20

About benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 54472548) has the molecular formula C35H53N5O6 and a molecular weight of 639.84 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID54472548
Molecular FormulaC35H53N5O6
Molecular Weight639.84 g/mol
Exact Mass639.40
IUPAC Namebenzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN(CCCCN)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H53N5O6/c1-26(2)22-30(38-34(43)45-24-28-14-7-5-8-15-28)32(41)37-19-13-21-40(20-12-11-18-36)33(42)31(23-27(3)4)39-35(44)46-25-29-16-9-6-10-17-29/h5-10,14-17,26-27,30-31H,11-13,18-25,36H2,1-4H3,(H,37,41)(H,38,43)(H,39,44)/t30-,31-/m0/s1
InChIKeyXJILTUKIHKXBEW-CONSDPRKSA-N
XLogP4.74
TPSA152.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.84
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
CID 44512972
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate
CID 59008207
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 20586063
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211469
benzyl N-[(2S)-4-methyl-1-oxo-1-(2-propylhydrazinyl)pentan-2-yl]carbamate
CID 162739110
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 54472548) is benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN(CCCCN)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XJILTUKIHKXBEW-CONSDPRKSA-N. The full InChI is InChI=1S/C35H53N5O6/c1-26(2)22-30(38-34(43)45-24-28-14-7-5-8-15-28)32(41)37-19-13-21-40(20-12-11-18-36)33(42)31(23-27(3)4)39-35(44)46-25-29-16-9-6-10-17-29/h5-10,14-17,26-27,30-31H,11-13,18-25,36H2,1-4H3,(H,37,41)(H,38,43)(H,39,44)/t30-,31-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 639.84 g/mol, XLogP of 4.74, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 54472548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).