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

C38H48N4O7 — CID 20586063

IUPACbenzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)CN(Cc1ccccc1)C(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C38H48N4O7/c1-27(2)20-33(40-37(46)48-25-30-16-10-6-11-17-30)35(44)39-22-32(43)24-42(23-29-14-8-5-9-15-29)36(45)34(21-28(3)4)41-38(47)49-26-31-18-12-7-13-19-31/h5-19,27-28,33-34H,20-26H2,1-4H3,(H,39,44)(H,40,46)(H,41,47)
InChIKeyPQGLHFPBFHAPQV-UHFFFAOYSA-N
MW672.82 g/mol
LogP5.38
Rot. Bonds18

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

benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 20586063) has the molecular formula C38H48N4O7 and a molecular weight of 672.82 g/mol. Its IUPAC name is benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID20586063
Molecular FormulaC38H48N4O7
Molecular Weight672.82 g/mol
Exact Mass672.35
IUPAC Namebenzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)CN(Cc1ccccc1)C(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C38H48N4O7/c1-27(2)20-33(40-37(46)48-25-30-16-10-6-11-17-30)35(44)39-22-32(43)24-42(23-29-14-8-5-9-15-29)36(45)34(21-28(3)4)41-38(47)49-26-31-18-12-7-13-19-31/h5-19,27-28,33-34H,20-26H2,1-4H3,(H,39,44)(H,40,46)(H,41,47)
InChIKeyPQGLHFPBFHAPQV-UHFFFAOYSA-N
XLogP5.38
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.82
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate
CID 59955337
benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 54472548
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate
CID 54468361
benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate
CID 20585994
2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid
CID 69009777
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
CID 44512972
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 145210966

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 20586063) is benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)CN(Cc1ccccc1)C(=O)C(CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is PQGLHFPBFHAPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O7/c1-27(2)20-33(40-37(46)48-25-30-16-10-6-11-17-30)35(44)39-22-32(43)24-42(23-29-14-8-5-9-15-29)36(45)34(21-28(3)4)41-38(47)49-26-31-18-12-7-13-19-31/h5-19,27-28,33-34H,20-26H2,1-4H3,(H,39,44)(H,40,46)(H,41,47).
What are the key properties of benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 672.82 g/mol, XLogP of 5.38, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 20586063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).