N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-N-(1-benzylpyrrolidin-3-yl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide

C30H29Cl4N3O2 — CID 68759016

IUPACN-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-N-(1-benzylpyrrolidin-3-yl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Cl)cc1Cl)N(C(=O)C1(c2ccc(Cl)cc2Cl)CC1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C30H29Cl4N3O2/c31-21-7-6-20(25(33)15-21)14-27(28(35)38)37(23-10-13-36(18-23)17-19-4-2-1-3-5-19)29(39)30(11-12-30)24-9-8-22(32)16-26(24)34/h1-9,15-16,23,27H,10-14,17-18H2,(H2,35,38)/t23?,27-/m0/s1
InChIKeyFTIOHMGNSRWSJZ-JVHFYALYSA-N
MW605.39 g/mol
LogP6.53
Rot. Bonds9

About N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-N-(1-benzylpyrrolidin-3-yl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide

N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-N-(1-benzylpyrrolidin-3-yl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 68759016) has the molecular formula C30H29Cl4N3O2 and a molecular weight of 605.39 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-N-(1-benzylpyrrolidin-3-yl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-N-(1-benzylpyrrolidin-3-yl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
PubChem CID68759016
Molecular FormulaC30H29Cl4N3O2
Molecular Weight605.39 g/mol
Exact Mass603.10
IUPAC NameN-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-N-(1-benzylpyrrolidin-3-yl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Cl)cc1Cl)N(C(=O)C1(c2ccc(Cl)cc2Cl)CC1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C30H29Cl4N3O2/c31-21-7-6-20(25(33)15-21)14-27(28(35)38)37(23-10-13-36(18-23)17-19-4-2-1-3-5-19)29(39)30(11-12-30)24-9-8-22(32)16-26(24)34/h1-9,15-16,23,27H,10-14,17-18H2,(H2,35,38)/t23?,27-/m0/s1
InChIKeyFTIOHMGNSRWSJZ-JVHFYALYSA-N
XLogP6.53
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.39
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)-N-[[(3R)-pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 68754688
N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide
CID 87562672
1-benzyl-3-[(2,4-dichlorophenyl)methyl]piperidin-4-ol
CID 110535833
N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-(2-amino-2-methylpropyl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 68760296
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(1-benzylpiperidin-4-yl)carbamate
CID 54190281
1-benzyl-3-(2,4-dichlorophenyl)pyrrolidine
CID 173052074
2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide
CID 121226093
N-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 146256797
1-(2,4-dichlorophenyl)-N-[1-[[3-(2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 91229708
N-benzyl-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43918749
N-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 46892214
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone
CID 93492390

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-N-(1-benzylpyrrolidin-3-yl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-N-(1-benzylpyrrolidin-3-yl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide (CID 68759016) is N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-N-(1-benzylpyrrolidin-3-yl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-N-(1-benzylpyrrolidin-3-yl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-N-(1-benzylpyrrolidin-3-yl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide is NC(=O)[C@H](Cc1ccc(Cl)cc1Cl)N(C(=O)C1(c2ccc(Cl)cc2Cl)CC1)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-N-(1-benzylpyrrolidin-3-yl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is FTIOHMGNSRWSJZ-JVHFYALYSA-N. The full InChI is InChI=1S/C30H29Cl4N3O2/c31-21-7-6-20(25(33)15-21)14-27(28(35)38)37(23-10-13-36(18-23)17-19-4-2-1-3-5-19)29(39)30(11-12-30)24-9-8-22(32)16-26(24)34/h1-9,15-16,23,27H,10-14,17-18H2,(H2,35,38)/t23?,27-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-N-(1-benzylpyrrolidin-3-yl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-N-(1-benzylpyrrolidin-3-yl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 605.39 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-N-(1-benzylpyrrolidin-3-yl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 68759016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).