ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate

C37H52N4O5 — CID 140858720

About ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate

ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 140858720) has the molecular formula C37H52N4O5 and a molecular weight of 632.85 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 140858720
• Molecular Formula: C37H52N4O5
• Molecular Weight: 632.85 g/mol
• Exact Mass: 632.39
• IUPAC Name: ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](NCc2cc(C34CC(C3)C4)ccc2OC)[C@H](c2cccnc2N(C)C)N1C(=O)[C@@H]1CCCCO1
• InChI: InChI=1S/C37H52N4O5/c1-8-45-35(43)32-29(36(2,3)4)30(39-22-24-18-25(14-15-27(24)44-7)37-19-23(20-37)21-37)31(26-12-11-16-38-33(26)40(5)6)41(32)34(42)28-13-9-10-17-46-28/h11-12,14-16,18,23,28-32,39H,8-10,13,17,19-22H2,1-7H3/t23?,28-,29-,30-,31-,32-,37?/m0/s1
• InChIKey: KQERYMRUFJOTIA-DNKOXFAOSA-N
• XLogP: 5.41
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.85
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate (CID 140858720) is ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](NCc2cc(C34CC(C3)C4)ccc2OC)[C@H](c2cccnc2N(C)C)N1C(=O)[C@@H]1CCCCO1.

What is the InChIKey of ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is KQERYMRUFJOTIA-DNKOXFAOSA-N. The full InChI is InChI=1S/C37H52N4O5/c1-8-45-35(43)32-29(36(2,3)4)30(39-22-24-18-25(14-15-27(24)44-7)37-19-23(20-37)21-37)31(26-12-11-16-38-33(26)40(5)6)41(32)34(42)28-13-9-10-17-46-28/h11-12,14-16,18,23,28-32,39H,8-10,13,17,19-22H2,1-7H3/t23?,28-,29-,30-,31-,32-,37?/m0/s1.

What are the key properties of ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?

ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 632.85 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 140858720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).