(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide

C48H63N9O8 — CID 11170487

About (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide

(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide (PubChem CID 11170487) has the molecular formula C48H63N9O8 and a molecular weight of 894.09 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide
• PubChem CID: 11170487
• Molecular Formula: C48H63N9O8
• Molecular Weight: 894.09 g/mol
• Exact Mass: 893.48
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C48H63N9O8/c1-30(59)52-39(25-32-16-7-3-8-17-32)45(62)53-37(22-13-23-49)44(61)57-42(29-58)48(65)55-40(26-33-18-9-4-10-19-33)46(63)56-41(27-34-28-51-36-21-12-11-20-35(34)36)47(64)54-38(43(50)60)24-31-14-5-2-6-15-31/h2-3,5-8,11-12,14-17,20-21,28,33,37-42,51,58H,4,9-10,13,18-19,22-27,29,49H2,1H3,(H2,50,60)(H,52,59)(H,53,62)(H,54,64)(H,55,65)(H,56,63)(H,57,61)/t37-,38-,39-,40-,41-,42-/m0/s1
• InChIKey: GROLBTNWMSJINU-UJKKYYSESA-N
• XLogP: 1.31
• TPSA: 279.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.09
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide (CID 11170487) is (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide?

The InChIKey is GROLBTNWMSJINU-UJKKYYSESA-N. The full InChI is InChI=1S/C48H63N9O8/c1-30(59)52-39(25-32-16-7-3-8-17-32)45(62)53-37(22-13-23-49)44(61)57-42(29-58)48(65)55-40(26-33-18-9-4-10-19-33)46(63)56-41(27-34-28-51-36-21-12-11-20-35(34)36)47(64)54-38(43(50)60)24-31-14-5-2-6-15-31/h2-3,5-8,11-12,14-17,20-21,28,33,37-42,51,58H,4,9-10,13,18-19,22-27,29,49H2,1H3,(H2,50,60)(H,52,59)(H,53,62)(H,54,64)(H,55,65)(H,56,63)(H,57,61)/t37-,38-,39-,40-,41-,42-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide?

(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide has a molecular weight of 894.09 g/mol, XLogP of 1.31, 24 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 11170487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).