tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(4-cyanophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C29H34N6O6 — CID 58594819

About tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(4-cyanophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(4-cyanophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 58594819) has the molecular formula C29H34N6O6 and a molecular weight of 562.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(4-cyanophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(4-cyanophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 58594819
• Molecular Formula: C29H34N6O6
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.25
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(4-cyanophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C#N)cc1
• InChI: InChI=1S/C29H34N6O6/c1-29(2,3)41-28(40)35-24(12-19-16-32-22-9-8-20(36)13-21(19)22)27(39)34-23(10-11-25(31)37)26(38)33-15-18-6-4-17(14-30)5-7-18/h4-9,13,16,23-24,32,36H,10-12,15H2,1-3H3,(H2,31,37)(H,33,38)(H,34,39)(H,35,40)/t23-,24-/m0/s1
• InChIKey: XFSLROZQGVUGTI-ZEQRLZLVSA-N
• XLogP: 2.25
• TPSA: 199.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(4-cyanophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(4-cyanophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 58594819) is tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(4-cyanophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(4-cyanophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(4-cyanophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C#N)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(4-cyanophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is XFSLROZQGVUGTI-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H34N6O6/c1-29(2,3)41-28(40)35-24(12-19-16-32-22-9-8-20(36)13-21(19)22)27(39)34-23(10-11-25(31)37)26(38)33-15-18-6-4-17(14-30)5-7-18/h4-9,13,16,23-24,32,36H,10-12,15H2,1-3H3,(H2,31,37)(H,33,38)(H,34,39)(H,35,40)/t23-,24-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(4-cyanophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(4-cyanophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 562.63 g/mol, XLogP of 2.25, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(4-cyanophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58594819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).