9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate

C32H35N5O4 — CID 69109751

About 9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate (PubChem CID 69109751) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 69109751
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate
• SMILES: Cc1cc2cc(NC(=O)[C@H](CCCCNC(=O)CN)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc2[nH]1
• InChI: InChI=1S/C32H35N5O4/c1-20-16-21-17-22(13-14-28(21)35-20)36-31(39)29(12-6-7-15-34-30(38)18-33)37-32(40)41-19-27-25-10-4-2-8-23(25)24-9-3-5-11-26(24)27/h2-5,8-11,13-14,16-17,27,29,35H,6-7,12,15,18-19,33H2,1H3,(H,34,38)(H,36,39)(H,37,40)/t29-/m0/s1
• InChIKey: BKWDEYGSYSXNGW-LJAQVGFWSA-N
• XLogP: 4.57
• TPSA: 138.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate (CID 69109751) is 9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate is Cc1cc2cc(NC(=O)[C@H](CCCCNC(=O)CN)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc2[nH]1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate?

The InChIKey is BKWDEYGSYSXNGW-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-20-16-21-17-22(13-14-28(21)35-20)36-31(39)29(12-6-7-15-34-30(38)18-33)37-32(40)41-19-27-25-10-4-2-8-23(25)24-9-3-5-11-26(24)27/h2-5,8-11,13-14,16-17,27,29,35H,6-7,12,15,18-19,33H2,1H3,(H,34,38)(H,36,39)(H,37,40)/t29-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 553.66 g/mol, XLogP of 4.57, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 69109751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).