(3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C33H41Cl2N3O5 — CID 168861064

IUPAC(3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESO=C1NCC[C@H]1C[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)N(CC1(c2cccc(Cl)c2)CC1)C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C33H41Cl2N3O5/c34-25-9-4-8-24(18-25)33(13-14-33)21-38(32(42)43-28-11-5-10-26(35)19-28)29(16-22-6-2-1-3-7-22)31(41)37-27(20-39)17-23-12-15-36-30(23)40/h4-5,8-11,18-19,22-23,27,29,39H,1-3,6-7,12-17,20-21H2,(H,36,40)(H,37,41)/t23-,27-,29-/m0/s1
InChIKeySBWJNZQPZYGJHE-HTZJHERLSA-N
MW630.61 g/mol
LogP5.87
Rot. Bonds12

About (3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate

(3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 168861064) has the molecular formula C33H41Cl2N3O5 and a molecular weight of 630.61 g/mol. Its IUPAC name is (3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID168861064
Molecular FormulaC33H41Cl2N3O5
Molecular Weight630.61 g/mol
Exact Mass629.24
IUPAC Name(3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESO=C1NCC[C@H]1C[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)N(CC1(c2cccc(Cl)c2)CC1)C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C33H41Cl2N3O5/c34-25-9-4-8-24(18-25)33(13-14-33)21-38(32(42)43-28-11-5-10-26(35)19-28)29(16-22-6-2-1-3-7-22)31(41)37-27(20-39)17-23-12-15-36-30(23)40/h4-5,8-11,18-19,22-23,27,29,39H,1-3,6-7,12-17,20-21H2,(H,36,40)(H,37,41)/t23-,27-,29-/m0/s1
InChIKeySBWJNZQPZYGJHE-HTZJHERLSA-N
XLogP5.87
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.61
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of (3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 168861064) is (3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is O=C1NCC[C@H]1C[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)N(CC1(c2cccc(Cl)c2)CC1)C(=O)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is SBWJNZQPZYGJHE-HTZJHERLSA-N. The full InChI is InChI=1S/C33H41Cl2N3O5/c34-25-9-4-8-24(18-25)33(13-14-33)21-38(32(42)43-28-11-5-10-26(35)19-28)29(16-22-6-2-1-3-7-22)31(41)37-27(20-39)17-23-12-15-36-30(23)40/h4-5,8-11,18-19,22-23,27,29,39H,1-3,6-7,12-17,20-21H2,(H,36,40)(H,37,41)/t23-,27-,29-/m0/s1.
What are the key properties of (3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
(3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 630.61 g/mol, XLogP of 5.87, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 168861064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).