trans-(1R,2S)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

C27H30ClN3O5S — CID 25263193

About trans-(1R,2S)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 25263193) has the molecular formula C27H30ClN3O5S and a molecular weight of 544.07 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
• PubChem CID: 25263193
• Molecular Formula: C27H30ClN3O5S
• Molecular Weight: 544.07 g/mol
• Exact Mass: 543.16
• IUPAC Name: trans-(1R,2S)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
• SMILES: O=C1CCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)N1CC=C(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C27H30ClN3O5S/c28-23-10-8-20(9-11-23)21-12-15-30(16-13-21)37(35,36)31(18-17-29-14-4-7-25(29)32)27(26(33)34)19-24(27)22-5-2-1-3-6-22/h1-3,5-6,8-12,24H,4,7,13-19H2,(H,33,34)/t24-,27+/m0/s1
• InChIKey: HLLHQZBJJLSOLV-RPLLCQBOSA-N
• XLogP: 3.61
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.07
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (CID 25263193) is trans-(1R,2S)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is O=C1CCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)N1CC=C(c2ccc(Cl)cc2)CC1.

What is the InChIKey of trans-(1R,2S)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?

The InChIKey is HLLHQZBJJLSOLV-RPLLCQBOSA-N. The full InChI is InChI=1S/C27H30ClN3O5S/c28-23-10-8-20(9-11-23)21-12-15-30(16-13-21)37(35,36)31(18-17-29-14-4-7-25(29)32)27(26(33)34)19-24(27)22-5-2-1-3-6-22/h1-3,5-6,8-12,24H,4,7,13-19H2,(H,33,34)/t24-,27+/m0/s1.

What are the key properties of trans-(1R,2S)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 544.07 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25263193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).