benzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate

C23H27Cl2N3O4 — CID 54223365

IUPACbenzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(CCCl)CCCl
InChIInChI=1S/C23H27Cl2N3O4/c24-11-13-28(14-12-25)20(15-18-7-3-1-4-8-18)22(30)27-21(29)16-26-23(31)32-17-19-9-5-2-6-10-19/h1-10,20H,11-17H2,(H,26,31)(H,27,29,30)/t20-/m0/s1
InChIKeyQEDYKHZJNOQADQ-FQEVSTJZSA-N
MW480.39 g/mol
LogP2.95
Rot. Bonds12

About benzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate (PubChem CID 54223365) has the molecular formula C23H27Cl2N3O4 and a molecular weight of 480.39 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate
PubChem CID54223365
Molecular FormulaC23H27Cl2N3O4
Molecular Weight480.39 g/mol
Exact Mass479.14
IUPAC Namebenzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(CCCl)CCCl
InChIInChI=1S/C23H27Cl2N3O4/c24-11-13-28(14-12-25)20(15-18-7-3-1-4-8-18)22(30)27-21(29)16-26-23(31)32-17-19-9-5-2-6-10-19/h1-10,20H,11-17H2,(H,26,31)(H,27,29,30)/t20-/m0/s1
InChIKeyQEDYKHZJNOQADQ-FQEVSTJZSA-N
XLogP2.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate
CID 54467323
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 12919697
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
(2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 98513238
benzyl N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 11449782
benzyl N-[2-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 5479014
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate (CID 54223365) is benzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(CCCl)CCCl.
What is the InChIKey of benzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate?
The InChIKey is QEDYKHZJNOQADQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27Cl2N3O4/c24-11-13-28(14-12-25)20(15-18-7-3-1-4-8-18)22(30)27-21(29)16-26-23(31)32-17-19-9-5-2-6-10-19/h1-10,20H,11-17H2,(H,26,31)(H,27,29,30)/t20-/m0/s1.
What are the key properties of benzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate has a molecular weight of 480.39 g/mol, XLogP of 2.95, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 54223365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).