(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-sulfanylphenyl]methyl]piperazine-2,5-dione

C35H46N4O3S — CID 71056221

About (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-sulfanylphenyl]methyl]piperazine-2,5-dione

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-sulfanylphenyl]methyl]piperazine-2,5-dione (PubChem CID 71056221) has the molecular formula C35H46N4O3S and a molecular weight of 602.85 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-sulfanylphenyl]methyl]piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-sulfanylphenyl]methyl]piperazine-2,5-dione
• PubChem CID: 71056221
• Molecular Formula: C35H46N4O3S
• Molecular Weight: 602.85 g/mol
• Exact Mass: 602.33
• IUPAC Name: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-sulfanylphenyl]methyl]piperazine-2,5-dione
• SMILES: CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(S)cc1C(=O)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C35H46N4O3S/c1-3-23(4-2)32-33(40)36-31(27-18-24-10-5-6-11-25(24)19-27)35(42)39(32)21-26-13-14-29(43)20-30(26)34(41)38-17-9-12-28(38)22-37-15-7-8-16-37/h5-6,10-11,13-14,20,23,27-28,31-32,43H,3-4,7-9,12,15-19,21-22H2,1-2H3,(H,36,40)/t28-,31+,32+/m0/s1
• InChIKey: RQUJEOVHHYUNMS-AVXDPSIRSA-N
• XLogP: 4.72
• TPSA: 72.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.85
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-sulfanylphenyl]methyl]piperazine-2,5-dione?

The IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-sulfanylphenyl]methyl]piperazine-2,5-dione (CID 71056221) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-sulfanylphenyl]methyl]piperazine-2,5-dione.

What is the SMILES notation for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-sulfanylphenyl]methyl]piperazine-2,5-dione?

The canonical SMILES for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-sulfanylphenyl]methyl]piperazine-2,5-dione is CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(S)cc1C(=O)N1CCC[C@H]1CN1CCCC1.

What is the InChIKey of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-sulfanylphenyl]methyl]piperazine-2,5-dione?

The InChIKey is RQUJEOVHHYUNMS-AVXDPSIRSA-N. The full InChI is InChI=1S/C35H46N4O3S/c1-3-23(4-2)32-33(40)36-31(27-18-24-10-5-6-11-25(24)19-27)35(42)39(32)21-26-13-14-29(43)20-30(26)34(41)38-17-9-12-28(38)22-37-15-7-8-16-37/h5-6,10-11,13-14,20,23,27-28,31-32,43H,3-4,7-9,12,15-19,21-22H2,1-2H3,(H,36,40)/t28-,31+,32+/m0/s1.

What are the key properties of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-sulfanylphenyl]methyl]piperazine-2,5-dione?

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-sulfanylphenyl]methyl]piperazine-2,5-dione has a molecular weight of 602.85 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-sulfanylphenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 71056221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).