(2S)-2-[4-[3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-oxopropyl]azepan-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid

C35H46F2N2O3 — CID 134591291

About (2S)-2-[4-[3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-oxopropyl]azepan-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid

(2S)-2-[4-[3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-oxopropyl]azepan-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid (PubChem CID 134591291) has the molecular formula C35H46F2N2O3 and a molecular weight of 580.76 g/mol. Its IUPAC name is (2S)-2-[4-[3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-oxopropyl]azepan-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-oxopropyl]azepan-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
• PubChem CID: 134591291
• Molecular Formula: C35H46F2N2O3
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.35
• IUPAC Name: (2S)-2-[4-[3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-oxopropyl]azepan-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
• SMILES: CC(C)(C)N1C[C@@H](C(=O)CCC2CCCN([C@@H](Cc3ccc4c(c3)CCC4)C(=O)O)CC2)[C@H](c2ccc(F)cc2F)C1
• InChI: InChI=1S/C35H46F2N2O3/c1-35(2,3)39-21-29(28-13-12-27(36)20-31(28)37)30(22-39)33(40)14-10-23-6-5-16-38(17-15-23)32(34(41)42)19-24-9-11-25-7-4-8-26(25)18-24/h9,11-13,18,20,23,29-30,32H,4-8,10,14-17,19,21-22H2,1-3H3,(H,41,42)/t23?,29-,30+,32-/m0/s1
• InChIKey: DDRXJXDLCVNZOO-SDPQVERZSA-N
• XLogP: 6.41
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-oxopropyl]azepan-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[4-[3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-oxopropyl]azepan-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid (CID 134591291) is (2S)-2-[4-[3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-oxopropyl]azepan-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[4-[3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-oxopropyl]azepan-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[4-[3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-oxopropyl]azepan-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid is CC(C)(C)N1C[C@@H](C(=O)CCC2CCCN([C@@H](Cc3ccc4c(c3)CCC4)C(=O)O)CC2)[C@H](c2ccc(F)cc2F)C1.

What is the InChIKey of (2S)-2-[4-[3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-oxopropyl]azepan-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?

The InChIKey is DDRXJXDLCVNZOO-SDPQVERZSA-N. The full InChI is InChI=1S/C35H46F2N2O3/c1-35(2,3)39-21-29(28-13-12-27(36)20-31(28)37)30(22-39)33(40)14-10-23-6-5-16-38(17-15-23)32(34(41)42)19-24-9-11-25-7-4-8-26(25)18-24/h9,11-13,18,20,23,29-30,32H,4-8,10,14-17,19,21-22H2,1-3H3,(H,41,42)/t23?,29-,30+,32-/m0/s1.

What are the key properties of (2S)-2-[4-[3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-oxopropyl]azepan-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?

(2S)-2-[4-[3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-oxopropyl]azepan-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid has a molecular weight of 580.76 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-oxopropyl]azepan-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid is sourced from PubChem (CID 134591291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).