tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C35H36N4O5 — CID 25034079

About tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 25034079) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 25034079
• Molecular Formula: C35H36N4O5
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.27
• IUPAC Name: tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C35H36N4O5/c1-35(2,3)44-34(43)39-30(19-22-15-17-25(40)18-16-22)32(41)38-31(20-24-21-36-28-13-7-6-12-27(24)28)33(42)37-29-14-8-10-23-9-4-5-11-26(23)29/h4-18,21,30-31,36,40H,19-20H2,1-3H3,(H,37,42)(H,38,41)(H,39,43)/t30-,31+/m0/s1
• InChIKey: IMPSGLOQHVFAAL-IOWSJCHKSA-N
• XLogP: 5.83
• TPSA: 132.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 25034079) is tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc2ccccc12.

What is the InChIKey of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is IMPSGLOQHVFAAL-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H36N4O5/c1-35(2,3)44-34(43)39-30(19-22-15-17-25(40)18-16-22)32(41)38-31(20-24-21-36-28-13-7-6-12-27(24)28)33(42)37-29-14-8-10-23-9-4-5-11-26(23)29/h4-18,21,30-31,36,40H,19-20H2,1-3H3,(H,37,42)(H,38,41)(H,39,43)/t30-,31+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 592.70 g/mol, XLogP of 5.83, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 25034079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).