2-[[4-methyl-2-[[2-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C41H62N6O9 — CID 170164668

About 2-[[4-methyl-2-[[2-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

2-[[4-methyl-2-[[2-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 170164668) has the molecular formula C41H62N6O9 and a molecular weight of 782.98 g/mol. Its IUPAC name is 2-[[4-methyl-2-[[2-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[4-methyl-2-[[2-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 170164668
• Molecular Formula: C41H62N6O9
• Molecular Weight: 782.98 g/mol
• Exact Mass: 782.46
• IUPAC Name: 2-[[4-methyl-2-[[2-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)N(C)C(CNC(=O)OC(C)(C)C)c1ccccc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C41H62N6O9/c1-27(2)24-31(34(48)44-30(36(50)51)22-16-17-23-42-38(53)55-40(3,4)5)45-35(49)32(25-28-18-12-10-13-19-28)46-37(52)47(9)33(29-20-14-11-15-21-29)26-43-39(54)56-41(6,7)8/h10-15,18-21,27,30-33H,16-17,22-26H2,1-9H3,(H,42,53)(H,43,54)(H,44,48)(H,45,49)(H,46,52)(H,50,51)
• InChIKey: QUJPPWIPIGNOKR-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 204.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.98
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-[[2-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of 2-[[4-methyl-2-[[2-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 170164668) is 2-[[4-methyl-2-[[2-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for 2-[[4-methyl-2-[[2-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for 2-[[4-methyl-2-[[2-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)N(C)C(CNC(=O)OC(C)(C)C)c1ccccc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[[4-methyl-2-[[2-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is QUJPPWIPIGNOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N6O9/c1-27(2)24-31(34(48)44-30(36(50)51)22-16-17-23-42-38(53)55-40(3,4)5)45-35(49)32(25-28-18-12-10-13-19-28)46-37(52)47(9)33(29-20-14-11-15-21-29)26-43-39(54)56-41(6,7)8/h10-15,18-21,27,30-33H,16-17,22-26H2,1-9H3,(H,42,53)(H,43,54)(H,44,48)(H,45,49)(H,46,52)(H,50,51).

What are the key properties of 2-[[4-methyl-2-[[2-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

2-[[4-methyl-2-[[2-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 782.98 g/mol, XLogP of 5.30, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-2-[[2-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 170164668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).