tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C33H42N6O6 — CID 10963158

About tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 10963158) has the molecular formula C33H42N6O6 and a molecular weight of 618.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 10963158
• Molecular Formula: C33H42N6O6
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.32
• IUPAC Name: tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H42N6O6/c1-7-44-30(42)38-27(17-21-19-35-25-15-11-9-13-23(21)25)37-28(40)26(16-20-18-34-24-14-10-8-12-22(20)24)36-29(41)33(5,6)39-31(43)45-32(2,3)4/h8-15,18-19,26-27,34-35H,7,16-17H2,1-6H3,(H,36,41)(H,37,40)(H,38,42)(H,39,43)/t26-,27+/m1/s1
• InChIKey: BKXAXNBDFRHRLT-SXOMAYOGSA-N
• XLogP: 4.41
• TPSA: 166.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 10963158) is tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is BKXAXNBDFRHRLT-SXOMAYOGSA-N. The full InChI is InChI=1S/C33H42N6O6/c1-7-44-30(42)38-27(17-21-19-35-25-15-11-9-13-23(21)25)37-28(40)26(16-20-18-34-24-14-10-8-12-22(20)24)36-29(41)33(5,6)39-31(43)45-32(2,3)4/h8-15,18-19,26-27,34-35H,7,16-17H2,1-6H3,(H,36,41)(H,37,40)(H,38,42)(H,39,43)/t26-,27+/m1/s1.

What are the key properties of tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 618.74 g/mol, XLogP of 4.41, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10963158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).