benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C32H37ClN4O5 — CID 134838541

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C32H37ClN4O5/c1-4-21(2)28(31(40)34-22(3)29(38)35-26-17-15-25(33)16-18-26)37-30(39)27(19-23-11-7-5-8-12-23)36-32(41)42-20-24-13-9-6-10-14-24/h5-18,21-22,27-28H,4,19-20H2,1-3H3,(H,34,40)(H,35,38)(H,36,41)(H,37,39)/t21?,22-,27-,28-/m0/s1
InChIKeySNUYSMGVWSLCNE-VLIGMIKNSA-N
MW593.12 g/mol
LogP4.85
Rot. Bonds13

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 134838541) has the molecular formula C32H37ClN4O5 and a molecular weight of 593.12 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID134838541
Molecular FormulaC32H37ClN4O5
Molecular Weight593.12 g/mol
Exact Mass592.25
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C32H37ClN4O5/c1-4-21(2)28(31(40)34-22(3)29(38)35-26-17-15-25(33)16-18-26)37-30(39)27(19-23-11-7-5-8-12-23)36-32(41)42-20-24-13-9-6-10-14-24/h5-18,21-22,27-28H,4,19-20H2,1-3H3,(H,34,40)(H,35,38)(H,36,41)(H,37,39)/t21?,22-,27-,28-/m0/s1
InChIKeySNUYSMGVWSLCNE-VLIGMIKNSA-N
XLogP4.85
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.12
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

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CID 2412972
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(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
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methyl (2S)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoate
CID 45049892
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71421465
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 5025804
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 134838541) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is SNUYSMGVWSLCNE-VLIGMIKNSA-N. The full InChI is InChI=1S/C32H37ClN4O5/c1-4-21(2)28(31(40)34-22(3)29(38)35-26-17-15-25(33)16-18-26)37-30(39)27(19-23-11-7-5-8-12-23)36-32(41)42-20-24-13-9-6-10-14-24/h5-18,21-22,27-28H,4,19-20H2,1-3H3,(H,34,40)(H,35,38)(H,36,41)(H,37,39)/t21?,22-,27-,28-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 593.12 g/mol, XLogP of 4.85, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 134838541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).