benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate

C30H38N4O6 — CID 58248645

About benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate

benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate (PubChem CID 58248645) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate
• PubChem CID: 58248645
• Molecular Formula: C30H38N4O6
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.28
• IUPAC Name: benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate
• SMILES: O=C(CO)CCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H38N4O6/c35-20-24(36)12-5-2-8-16-31-29(38)27(18-23-19-33-26-14-7-6-13-25(23)26)34-28(37)15-9-17-32-30(39)40-21-22-10-3-1-4-11-22/h1,3-4,6-7,10-11,13-14,19,27,33,35H,2,5,8-9,12,15-18,20-21H2,(H,31,38)(H,32,39)(H,34,37)/t27-/m0/s1
• InChIKey: XTTLYPLQZTUMGM-MHZLTWQESA-N
• XLogP: 3.14
• TPSA: 149.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate?

The IUPAC name of benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate (CID 58248645) is benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate.

What is the SMILES notation for benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate?

The canonical SMILES for benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate is O=C(CO)CCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCNC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate?

The InChIKey is XTTLYPLQZTUMGM-MHZLTWQESA-N. The full InChI is InChI=1S/C30H38N4O6/c35-20-24(36)12-5-2-8-16-31-29(38)27(18-23-19-33-26-14-7-6-13-25(23)26)34-28(37)15-9-17-32-30(39)40-21-22-10-3-1-4-11-22/h1,3-4,6-7,10-11,13-14,19,27,33,35H,2,5,8-9,12,15-18,20-21H2,(H,31,38)(H,32,39)(H,34,37)/t27-/m0/s1.

What are the key properties of benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate?

benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate has a molecular weight of 550.66 g/mol, XLogP of 3.14, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 58248645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).