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

C39H59N9O8 — CID 172874648

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

(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-[methyl-[(3S)-2-oxoazepan-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 172874648) has the molecular formula C39H59N9O8 and a molecular weight of 781.96 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-[methyl-[(3S)-2-oxoazepan-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-[methyl-[(3S)-2-oxoazepan-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 172874648
• Molecular Formula: C39H59N9O8
• Molecular Weight: 781.96 g/mol
• Exact Mass: 781.45
• IUPAC Name: (4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-[methyl-[(3S)-2-oxoazepan-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N(C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C39H59N9O8/c1-6-24(4)33(39(56)48(5)31-14-10-11-17-42-38(31)55)47-35(52)28(15-16-32(49)50)44-37(54)30(20-26-21-41-22-43-26)46-36(53)29(18-23(2)3)45-34(51)27(40)19-25-12-8-7-9-13-25/h7-9,12-13,21-24,27-31,33H,6,10-11,14-20,40H2,1-5H3,(H,41,43)(H,42,55)(H,44,54)(H,45,51)(H,46,53)(H,47,52)(H,49,50)/t24-,27+,28+,29-,30-,31-,33+/m0/s1
• InChIKey: YETJDEMTKOAXMS-ILCSGOSKSA-N
• XLogP: 0.55
• TPSA: 257.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.96
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-[methyl-[(3S)-2-oxoazepan-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 172874648) is (4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-[methyl-[(3S)-2-oxoazepan-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is YETJDEMTKOAXMS-ILCSGOSKSA-N. The full InChI is InChI=1S/C39H59N9O8/c1-6-24(4)33(39(56)48(5)31-14-10-11-17-42-38(31)55)47-35(52)28(15-16-32(49)50)44-37(54)30(20-26-21-41-22-43-26)46-36(53)29(18-23(2)3)45-34(51)27(40)19-25-12-8-7-9-13-25/h7-9,12-13,21-24,27-31,33H,6,10-11,14-20,40H2,1-5H3,(H,41,43)(H,42,55)(H,44,54)(H,45,51)(H,46,53)(H,47,52)(H,49,50)/t24-,27+,28+,29-,30-,31-,33+/m0/s1.

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

(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-[methyl-[(3S)-2-oxoazepan-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 781.96 g/mol, XLogP of 0.55, 21 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-[methyl-[(3S)-2-oxoazepan-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 172874648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).