benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C28H26N6O4 — CID 26793946

About benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 26793946) has the molecular formula C28H26N6O4 and a molecular weight of 510.55 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 26793946
• Molecular Formula: C28H26N6O4
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.20
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)n1nnc2ccccc21
• InChI: InChI=1S/C28H26N6O4/c1-18(30-28(37)38-17-19-9-3-2-4-10-19)26(35)31-24(15-20-16-29-22-12-6-5-11-21(20)22)27(36)34-25-14-8-7-13-23(25)32-33-34/h2-14,16,18,24,29H,15,17H2,1H3,(H,30,37)(H,31,35)/t18-,24-/m0/s1
• InChIKey: ZOJLILLBUQPZSR-UUOWRZLLSA-N
• XLogP: 3.60
• TPSA: 131.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 26793946) is benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)n1nnc2ccccc21.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is ZOJLILLBUQPZSR-UUOWRZLLSA-N. The full InChI is InChI=1S/C28H26N6O4/c1-18(30-28(37)38-17-19-9-3-2-4-10-19)26(35)31-24(15-20-16-29-22-12-6-5-11-21(20)22)27(36)34-25-14-8-7-13-23(25)32-33-34/h2-14,16,18,24,29H,15,17H2,1H3,(H,30,37)(H,31,35)/t18-,24-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 510.55 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 26793946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).