(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide

C37H55ClN4O5 — CID 140543707

IUPAC(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide
SMILESCCN(C)C(=O)[C@@H]1C[C@H](N(C(=O)[C@@H]2CCCO2)C2CCC(C)(C)CC2)CN1C(=O)[C@@H]1CN(C2CCCCO2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C37H55ClN4O5/c1-5-39(4)35(44)31-21-28(42(36(45)32-9-8-20-46-32)27-15-17-37(2,3)18-16-27)22-41(31)34(43)30-24-40(33-10-6-7-19-47-33)23-29(30)25-11-13-26(38)14-12-25/h11-14,27-33H,5-10,15-24H2,1-4H3/t28-,29-,30+,31-,32-,33?/m0/s1
InChIKeyBYBNVXRUBZTIEL-QCERQCJMSA-N
MW671.32 g/mol
LogP5.31
Rot. Bonds8

About (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide

(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide (PubChem CID 140543707) has the molecular formula C37H55ClN4O5 and a molecular weight of 671.32 g/mol. Its IUPAC name is (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide
PubChem CID140543707
Molecular FormulaC37H55ClN4O5
Molecular Weight671.32 g/mol
Exact Mass670.39
IUPAC Name(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide
SMILESCCN(C)C(=O)[C@@H]1C[C@H](N(C(=O)[C@@H]2CCCO2)C2CCC(C)(C)CC2)CN1C(=O)[C@@H]1CN(C2CCCCO2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C37H55ClN4O5/c1-5-39(4)35(44)31-21-28(42(36(45)32-9-8-20-46-32)27-15-17-37(2,3)18-16-27)22-41(31)34(43)30-24-40(33-10-6-7-19-47-33)23-29(30)25-11-13-26(38)14-12-25/h11-14,27-33H,5-10,15-24H2,1-4H3/t28-,29-,30+,31-,32-,33?/m0/s1
InChIKeyBYBNVXRUBZTIEL-QCERQCJMSA-N
XLogP5.31
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.32
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide (CID 140543707) is (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide is CCN(C)C(=O)[C@@H]1C[C@H](N(C(=O)[C@@H]2CCCO2)C2CCC(C)(C)CC2)CN1C(=O)[C@@H]1CN(C2CCCCO2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide?
The InChIKey is BYBNVXRUBZTIEL-QCERQCJMSA-N. The full InChI is InChI=1S/C37H55ClN4O5/c1-5-39(4)35(44)31-21-28(42(36(45)32-9-8-20-46-32)27-15-17-37(2,3)18-16-27)22-41(31)34(43)30-24-40(33-10-6-7-19-47-33)23-29(30)25-11-13-26(38)14-12-25/h11-14,27-33H,5-10,15-24H2,1-4H3/t28-,29-,30+,31-,32-,33?/m0/s1.
What are the key properties of (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide has a molecular weight of 671.32 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 140543707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).