[(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

C30H39ClN2O6 — CID 45111846

About [(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

[(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 45111846) has the molecular formula C30H39ClN2O6 and a molecular weight of 559.10 g/mol. Its IUPAC name is [(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 45111846
• Molecular Formula: C30H39ClN2O6
• Molecular Weight: 559.10 g/mol
• Exact Mass: 558.25
• IUPAC Name: [(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
• SMILES: CCOc1ccc(Cc2cc([C@@H]3O[C@H](CN4CCC[C@H]4C(=O)N4CCCC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
• InChI: InChI=1S/C30H39ClN2O6/c1-2-38-22-10-7-19(8-11-22)16-21-17-20(9-12-23(21)31)29-28(36)27(35)26(34)25(39-29)18-33-15-5-6-24(33)30(37)32-13-3-4-14-32/h7-12,17,24-29,34-36H,2-6,13-16,18H2,1H3/t24-,25+,26+,27-,28+,29-/m0/s1
• InChIKey: YZWUAXBACLOVRT-ZSOBKVTGSA-N
• XLogP: 2.94
• TPSA: 102.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.10
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (CID 45111846) is [(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CN4CCC[C@H]4C(=O)N4CCCC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.

What is the InChIKey of [(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is YZWUAXBACLOVRT-ZSOBKVTGSA-N. The full InChI is InChI=1S/C30H39ClN2O6/c1-2-38-22-10-7-19(8-11-22)16-21-17-20(9-12-23(21)31)29-28(36)27(35)26(34)25(39-29)18-33-15-5-6-24(33)30(37)32-13-3-4-14-32/h7-12,17,24-29,34-36H,2-6,13-16,18H2,1H3/t24-,25+,26+,27-,28+,29-/m0/s1.

What are the key properties of [(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?

[(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 559.10 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 45111846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).