(3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

C33H41N7O5 — CID 131904985

About (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

(3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (PubChem CID 131904985) has the molecular formula C33H41N7O5 and a molecular weight of 615.74 g/mol. Its IUPAC name is (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
• PubChem CID: 131904985
• Molecular Formula: C33H41N7O5
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.32
• IUPAC Name: (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
• SMILES: C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(C(=O)[C@@H]2CCCN2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C33H41N7O5/c1-21-30(42)38-27(17-22-9-4-3-5-10-22)31(43)35-15-16-40(33(45)26-13-8-14-34-26)20-29(41)37-28(32(44)39(21)2)18-23-19-36-25-12-7-6-11-24(23)25/h3-7,9-12,19,21,26-28,34,36H,8,13-18,20H2,1-2H3,(H,35,43)(H,37,41)(H,38,42)/t21-,26-,27-,28-/m0/s1
• InChIKey: PSXVUESWWZWJBU-FYYOVZQQSA-N
• XLogP: 0.48
• TPSA: 155.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (CID 131904985) is (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(C(=O)[C@@H]2CCCN2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?

The InChIKey is PSXVUESWWZWJBU-FYYOVZQQSA-N. The full InChI is InChI=1S/C33H41N7O5/c1-21-30(42)38-27(17-22-9-4-3-5-10-22)31(43)35-15-16-40(33(45)26-13-8-14-34-26)20-29(41)37-28(32(44)39(21)2)18-23-19-36-25-12-7-6-11-24(23)25/h3-7,9-12,19,21,26-28,34,36H,8,13-18,20H2,1-2H3,(H,35,43)(H,37,41)(H,38,42)/t21-,26-,27-,28-/m0/s1.

What are the key properties of (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?

(3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 615.74 g/mol, XLogP of 0.48, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 131904985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).