[(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(9-oxo-2,8-diazadispiro[3.1.46.14]undecan-2-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C45H63N7O9 — CID 146586446

About [(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(9-oxo-2,8-diazadispiro[3.1.46.14]undecan-2-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(9-oxo-2,8-diazadispiro[3.1.46.14]undecan-2-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 146586446) has the molecular formula C45H63N7O9 and a molecular weight of 846.04 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(9-oxo-2,8-diazadispiro[3.1.46.14]undecan-2-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(9-oxo-2,8-diazadispiro[3.1.46.14]undecan-2-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• PubChem CID: 146586446
• Molecular Formula: C45H63N7O9
• Molecular Weight: 846.04 g/mol
• Exact Mass: 845.47
• IUPAC Name: [(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(9-oxo-2,8-diazadispiro[3.1.46.14]undecan-2-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)O)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CC2(C1)CC1(CNC(=O)C1)C2
• InChI: InChI=1S/C45H63N7O9/c1-29(2)20-33(49-38(55)34(21-30-14-8-6-9-15-30)50-39(56)35(51-41(58)59)22-31-16-10-7-11-17-31)37(54)48-32(18-12-13-19-46-42(60)61-43(3,4)5)40(57)52-27-45(28-52)24-44(25-45)23-36(53)47-26-44/h6-11,14-17,29,32-35,51H,12-13,18-28H2,1-5H3,(H,46,60)(H,47,53)(H,48,54)(H,49,55)(H,50,56)(H,58,59)/t32-,33-,34-,35-/m1/s1
• InChIKey: XZOIDTZDMAUVDQ-BAQBVXSRSA-N
• XLogP: 3.43
• TPSA: 224.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.04
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	7
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 [(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(9-oxo-2,8-diazadispiro[3.1.46.14]undecan-2-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The IUPAC name of [(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(9-oxo-2,8-diazadispiro[3.1.46.14]undecan-2-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 146586446) is [(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(9-oxo-2,8-diazadispiro[3.1.46.14]undecan-2-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

What is the SMILES notation for [(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(9-oxo-2,8-diazadispiro[3.1.46.14]undecan-2-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The canonical SMILES for [(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(9-oxo-2,8-diazadispiro[3.1.46.14]undecan-2-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)O)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CC2(C1)CC1(CNC(=O)C1)C2.

What is the InChIKey of [(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(9-oxo-2,8-diazadispiro[3.1.46.14]undecan-2-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The InChIKey is XZOIDTZDMAUVDQ-BAQBVXSRSA-N. The full InChI is InChI=1S/C45H63N7O9/c1-29(2)20-33(49-38(55)34(21-30-14-8-6-9-15-30)50-39(56)35(51-41(58)59)22-31-16-10-7-11-17-31)37(54)48-32(18-12-13-19-46-42(60)61-43(3,4)5)40(57)52-27-45(28-52)24-44(25-45)23-36(53)47-26-44/h6-11,14-17,29,32-35,51H,12-13,18-28H2,1-5H3,(H,46,60)(H,47,53)(H,48,54)(H,49,55)(H,50,56)(H,58,59)/t32-,33-,34-,35-/m1/s1.

What are the key properties of [(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(9-oxo-2,8-diazadispiro[3.1.46.14]undecan-2-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

[(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(9-oxo-2,8-diazadispiro[3.1.46.14]undecan-2-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 846.04 g/mol, XLogP of 3.43, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(9-oxo-2,8-diazadispiro[3.1.46.14]undecan-2-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 146586446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).