benzyl N-[(2S)-1-[[cyano(pentyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C24H30N4O3 — CID 24898025

IUPACbenzyl N-[(2S)-1-[[cyano(pentyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCCN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H30N4O3/c1-3-4-11-16-28(19-25)27(2)23(29)22(17-20-12-7-5-8-13-20)26-24(30)31-18-21-14-9-6-10-15-21/h5-10,12-15,22H,3-4,11,16-18H2,1-2H3,(H,26,30)/t22-/m0/s1
InChIKeySENKHALBSUKUMS-QFIPXVFZSA-N
MW422.53 g/mol
LogP3.87
Rot. Bonds11

About benzyl N-[(2S)-1-[[cyano(pentyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[cyano(pentyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 24898025) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[cyano(pentyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[cyano(pentyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID24898025
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Namebenzyl N-[(2S)-1-[[cyano(pentyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCCN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H30N4O3/c1-3-4-11-16-28(19-25)27(2)23(29)22(17-20-12-7-5-8-13-20)26-24(30)31-18-21-14-9-6-10-15-21/h5-10,12-15,22H,3-4,11,16-18H2,1-2H3,(H,26,30)/t22-/m0/s1
InChIKeySENKHALBSUKUMS-QFIPXVFZSA-N
XLogP3.87
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[cyano(pentyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[cyano(pentyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 24898025) is benzyl N-[(2S)-1-[[cyano(pentyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[cyano(pentyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[cyano(pentyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCCN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[cyano(pentyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is SENKHALBSUKUMS-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-3-4-11-16-28(19-25)27(2)23(29)22(17-20-12-7-5-8-13-20)26-24(30)31-18-21-14-9-6-10-15-21/h5-10,12-15,22H,3-4,11,16-18H2,1-2H3,(H,26,30)/t22-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[cyano(pentyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[cyano(pentyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 422.53 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[cyano(pentyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 24898025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).