2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid

C32H54N6O7 — CID 123753622

About 2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid

2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid (PubChem CID 123753622) has the molecular formula C32H54N6O7 and a molecular weight of 634.82 g/mol. Its IUPAC name is 2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
• PubChem CID: 123753622
• Molecular Formula: C32H54N6O7
• Molecular Weight: 634.82 g/mol
• Exact Mass: 634.41
• IUPAC Name: 2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
• SMILES: CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CCCNC(N)=O)C(=O)N(C)c1ccc(CCN(C)C(C(=O)O)C(C)C)cc1
• InChI: InChI=1S/C32H54N6O7/c1-20(2)19-25(36-31(44)45-32(5,6)7)27(39)35-24(11-10-17-34-30(33)43)28(40)38(9)23-14-12-22(13-15-23)16-18-37(8)26(21(3)4)29(41)42/h12-15,20-21,24-26H,10-11,16-19H2,1-9H3,(H,35,39)(H,36,44)(H,41,42)(H3,33,34,43)
• InChIKey: NYAYDWKRPTZIIP-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 183.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid?

The IUPAC name of 2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid (CID 123753622) is 2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid?

The canonical SMILES for 2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CCCNC(N)=O)C(=O)N(C)c1ccc(CCN(C)C(C(=O)O)C(C)C)cc1.

What is the InChIKey of 2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid?

The InChIKey is NYAYDWKRPTZIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N6O7/c1-20(2)19-25(36-31(44)45-32(5,6)7)27(39)35-24(11-10-17-34-30(33)43)28(40)38(9)23-14-12-22(13-15-23)16-18-37(8)26(21(3)4)29(41)42/h12-15,20-21,24-26H,10-11,16-19H2,1-9H3,(H,35,39)(H,36,44)(H,41,42)(H3,33,34,43).

What are the key properties of 2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid?

2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid has a molecular weight of 634.82 g/mol, XLogP of 3.11, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 123753622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).