(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[4-(N'-iodocarbamimidoyl)-1,4-diazepan-1-yl]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]-4-methylpentanamide

C38H58IN9O4 — CID 170328349

About (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[4-(N'-iodocarbamimidoyl)-1,4-diazepan-1-yl]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]-4-methylpentanamide

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[4-(N'-iodocarbamimidoyl)-1,4-diazepan-1-yl]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]-4-methylpentanamide (PubChem CID 170328349) has the molecular formula C38H58IN9O4 and a molecular weight of 831.85 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[4-(N'-iodocarbamimidoyl)-1,4-diazepan-1-yl]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[4-(N'-iodocarbamimidoyl)-1,4-diazepan-1-yl]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]-4-methylpentanamide
• PubChem CID: 170328349
• Molecular Formula: C38H58IN9O4
• Molecular Weight: 831.85 g/mol
• Exact Mass: 831.37
• IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[4-(N'-iodocarbamimidoyl)-1,4-diazepan-1-yl]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]-4-methylpentanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(C)C)C(=O)N1CCCN(C(N)=NI)CC1
• InChI: InChI=1S/C38H58IN9O4/c1-26(2)23-32(35(50)43-31(17-11-18-42-27(3)4)37(52)47-19-12-20-48(22-21-47)38(41)46-39)45-36(51)33(25-29-15-9-6-10-16-29)44-34(49)30(40)24-28-13-7-5-8-14-28/h5-10,13-16,26-27,30-33,42H,11-12,17-25,40H2,1-4H3,(H2,41,46)(H,43,50)(H,44,49)(H,45,51)/t30-,31-,32-,33-/m1/s1
• InChIKey: XVNHNYNDZUSOJP-XEXPGFJZSA-N
• XLogP: 2.28
• TPSA: 187.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.85
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[4-(N'-iodocarbamimidoyl)-1,4-diazepan-1-yl]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]-4-methylpentanamide?

The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[4-(N'-iodocarbamimidoyl)-1,4-diazepan-1-yl]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]-4-methylpentanamide (CID 170328349) is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[4-(N'-iodocarbamimidoyl)-1,4-diazepan-1-yl]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[4-(N'-iodocarbamimidoyl)-1,4-diazepan-1-yl]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[4-(N'-iodocarbamimidoyl)-1,4-diazepan-1-yl]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(C)C)C(=O)N1CCCN(C(N)=NI)CC1.

What is the InChIKey of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[4-(N'-iodocarbamimidoyl)-1,4-diazepan-1-yl]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]-4-methylpentanamide?

The InChIKey is XVNHNYNDZUSOJP-XEXPGFJZSA-N. The full InChI is InChI=1S/C38H58IN9O4/c1-26(2)23-32(35(50)43-31(17-11-18-42-27(3)4)37(52)47-19-12-20-48(22-21-47)38(41)46-39)45-36(51)33(25-29-15-9-6-10-16-29)44-34(49)30(40)24-28-13-7-5-8-14-28/h5-10,13-16,26-27,30-33,42H,11-12,17-25,40H2,1-4H3,(H2,41,46)(H,43,50)(H,44,49)(H,45,51)/t30-,31-,32-,33-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[4-(N'-iodocarbamimidoyl)-1,4-diazepan-1-yl]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]-4-methylpentanamide?

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[4-(N'-iodocarbamimidoyl)-1,4-diazepan-1-yl]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]-4-methylpentanamide has a molecular weight of 831.85 g/mol, XLogP of 2.28, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[4-(N'-iodocarbamimidoyl)-1,4-diazepan-1-yl]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 170328349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).