[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium

C28H34N5O6+ — CID 78225934

About [(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium

[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium (PubChem CID 78225934) has the molecular formula C28H34N5O6+ and a molecular weight of 536.61 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium
• PubChem CID: 78225934
• Molecular Formula: C28H34N5O6+
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.25
• IUPAC Name: [(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium
• SMILES: [NH3+][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C28H33N5O6/c29-20(16-34)25(35)31-22(14-18-15-30-21-10-5-4-9-19(18)21)26(36)32-23(13-17-7-2-1-3-8-17)27(37)33-12-6-11-24(33)28(38)39/h1-5,7-10,15,20,22-24,30,34H,6,11-14,16,29H2,(H,31,35)(H,32,36)(H,38,39)/p+1/t20-,22-,23-,24-/m0/s1
• InChIKey: ZDKPYOIEIOQAGN-BIHRQFPBSA-O
• XLogP: -0.40
• TPSA: 179.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium?

The IUPAC name of [(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium (CID 78225934) is [(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium?

The canonical SMILES for [(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium is [NH3+][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of [(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium?

The InChIKey is ZDKPYOIEIOQAGN-BIHRQFPBSA-O. The full InChI is InChI=1S/C28H33N5O6/c29-20(16-34)25(35)31-22(14-18-15-30-21-10-5-4-9-19(18)21)26(36)32-23(13-17-7-2-1-3-8-17)27(37)33-12-6-11-24(33)28(38)39/h1-5,7-10,15,20,22-24,30,34H,6,11-14,16,29H2,(H,31,35)(H,32,36)(H,38,39)/p+1/t20-,22-,23-,24-/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium?

[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium has a molecular weight of 536.61 g/mol, XLogP of -0.40, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 78225934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).