benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate

C48H58N6O7 — CID 118728024

About benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate

benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate (PubChem CID 118728024) has the molecular formula C48H58N6O7 and a molecular weight of 831.03 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate
• PubChem CID: 118728024
• Molecular Formula: C48H58N6O7
• Molecular Weight: 831.03 g/mol
• Exact Mass: 830.44
• IUPAC Name: benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate
• SMILES: CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C48H58N6O7/c1-31(2)24-41(46(58)50-32(3)47(59)54(4)42(26-34-18-10-6-11-19-34)48(60)61-30-35-20-12-7-13-21-35)52-44(56)29-43(55)40(25-33-16-8-5-9-17-33)53-45(57)38(49)28-37-27-36-22-14-15-23-39(36)51-37/h5-23,27,31-32,38,40-43,51,55H,24-26,28-30,49H2,1-4H3,(H,50,58)(H,52,56)(H,53,57)/t32-,38-,40-,41-,42+,43-/m0/s1
• InChIKey: MMEFEYSHBGQAJK-MNXLBEPLSA-N
• XLogP: 4.36
• TPSA: 195.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.03
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate?

The IUPAC name of benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate (CID 118728024) is benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate.

What is the SMILES notation for benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate?

The canonical SMILES for benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate is CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate?

The InChIKey is MMEFEYSHBGQAJK-MNXLBEPLSA-N. The full InChI is InChI=1S/C48H58N6O7/c1-31(2)24-41(46(58)50-32(3)47(59)54(4)42(26-34-18-10-6-11-19-34)48(60)61-30-35-20-12-7-13-21-35)52-44(56)29-43(55)40(25-33-16-8-5-9-17-33)53-45(57)38(49)28-37-27-36-22-14-15-23-39(36)51-37/h5-23,27,31-32,38,40-43,51,55H,24-26,28-30,49H2,1-4H3,(H,50,58)(H,52,56)(H,53,57)/t32-,38-,40-,41-,42+,43-/m0/s1.

What are the key properties of benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate?

benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate has a molecular weight of 831.03 g/mol, XLogP of 4.36, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate is sourced from PubChem (CID 118728024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).