(2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

C31H44N4O5 — CID 140874647

About (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 140874647) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
• PubChem CID: 140874647
• Molecular Formula: C31H44N4O5
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.33
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
• SMILES: COc1cc2c(cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1cccnc1N(C)C)CCC2
• InChI: InChI=1S/C31H44N4O5/c1-18(2)40-30(38)35-26(22-13-10-14-32-28(22)34(6)7)25(24(31(3,4)5)27(35)29(36)37)33-17-21-15-19-11-9-12-20(19)16-23(21)39-8/h10,13-16,18,24-27,33H,9,11-12,17H2,1-8H3,(H,36,37)/t24-,25-,26-,27-/m0/s1
• InChIKey: VLJJTXLLKOEYMB-FWEHEUNISA-N
• XLogP: 4.82
• TPSA: 104.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (CID 140874647) is (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is COc1cc2c(cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1cccnc1N(C)C)CCC2.

What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?

The InChIKey is VLJJTXLLKOEYMB-FWEHEUNISA-N. The full InChI is InChI=1S/C31H44N4O5/c1-18(2)40-30(38)35-26(22-13-10-14-32-28(22)34(6)7)25(24(31(3,4)5)27(35)29(36)37)33-17-21-15-19-11-9-12-20(19)16-23(21)39-8/h10,13-16,18,24-27,33H,9,11-12,17H2,1-8H3,(H,36,37)/t24-,25-,26-,27-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 552.72 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140874647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).