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

C35H48N4O5 — CID 140859279

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

(2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 140859279) has the molecular formula C35H48N4O5 and a molecular weight of 604.79 g/mol. Its IUPAC name is (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 140859279
• Molecular Formula: C35H48N4O5
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.36
• IUPAC Name: (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(C23CC(C2)C3)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]2CCCCO2)[C@H]1c1cccnc1N(C)C
• InChI: InChI=1S/C35H48N4O5/c1-34(2,3)27-28(37-20-22-16-23(12-13-25(22)43-6)35-17-21(18-35)19-35)29(24-10-9-14-36-31(24)38(4)5)39(30(27)33(41)42)32(40)26-11-7-8-15-44-26/h9-10,12-14,16,21,26-30,37H,7-8,11,15,17-20H2,1-6H3,(H,41,42)/t21?,26-,27+,28+,29+,30+,35?/m1/s1
• InChIKey: XPRVDKOKHODNKD-NWQBIJRWSA-N
• XLogP: 4.93
• TPSA: 104.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 140859279) is (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is COc1ccc(C23CC(C2)C3)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]2CCCCO2)[C@H]1c1cccnc1N(C)C.

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

The InChIKey is XPRVDKOKHODNKD-NWQBIJRWSA-N. The full InChI is InChI=1S/C35H48N4O5/c1-34(2,3)27-28(37-20-22-16-23(12-13-25(22)43-6)35-17-21(18-35)19-35)29(24-10-9-14-36-31(24)38(4)5)39(30(27)33(41)42)32(40)26-11-7-8-15-44-26/h9-10,12-14,16,21,26-30,37H,7-8,11,15,17-20H2,1-6H3,(H,41,42)/t21?,26-,27+,28+,29+,30+,35?/m1/s1.

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

(2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 604.79 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).