(2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide

C36H55N9O6 — CID 71543308

About (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide

(2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide (PubChem CID 71543308) has the molecular formula C36H55N9O6 and a molecular weight of 709.89 g/mol. Its IUPAC name is (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide.

Molecular Properties

• Compound Name: (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide
• PubChem CID: 71543308
• Molecular Formula: C36H55N9O6
• Molecular Weight: 709.89 g/mol
• Exact Mass: 709.43
• IUPAC Name: (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide
• SMILES: CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C36H55N9O6/c1-6-22(4)30(36(51)42-27-14-10-11-15-39-33(27)48)45-31(46)23(5)41-34(49)29(18-25-19-38-20-40-25)44-35(50)28(16-21(2)3)43-32(47)26(37)17-24-12-8-7-9-13-24/h7-9,12-13,19-23,26-30H,6,10-11,14-18,37H2,1-5H3,(H,38,40)(H,39,48)(H,41,49)(H,42,51)(H,43,47)(H,44,50)(H,45,46)/t22-,23-,26-,27+,28+,29+,30-/m1/s1
• InChIKey: DTMJMLXQQIRKTC-KSDUGUEASA-N
• XLogP: 0.36
• TPSA: 229.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.89
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide?

The IUPAC name of (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide (CID 71543308) is (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide.

What is the SMILES notation for (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide?

The canonical SMILES for (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide is CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O.

What is the InChIKey of (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide?

The InChIKey is DTMJMLXQQIRKTC-KSDUGUEASA-N. The full InChI is InChI=1S/C36H55N9O6/c1-6-22(4)30(36(51)42-27-14-10-11-15-39-33(27)48)45-31(46)23(5)41-34(49)29(18-25-19-38-20-40-25)44-35(50)28(16-21(2)3)43-32(47)26(37)17-24-12-8-7-9-13-24/h7-9,12-13,19-23,26-30H,6,10-11,14-18,37H2,1-5H3,(H,38,40)(H,39,48)(H,41,49)(H,42,51)(H,43,47)(H,44,50)(H,45,46)/t22-,23-,26-,27+,28+,29+,30-/m1/s1.

What are the key properties of (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide?

(2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide has a molecular weight of 709.89 g/mol, XLogP of 0.36, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide is sourced from PubChem (CID 71543308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).