propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C53H79N5O10 — CID 159089384

About propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 159089384) has the molecular formula C53H79N5O10 and a molecular weight of 946.24 g/mol. Its IUPAC name is propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 159089384
• Molecular Formula: C53H79N5O10
• Molecular Weight: 946.24 g/mol
• Exact Mass: 945.58
• IUPAC Name: propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)C[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC2(CC1)CN(C(=O)OC(C)C)C2
• InChI: InChI=1S/C53H79N5O10/c1-36(2)29-42(55-46(61)41(30-38-19-13-11-14-20-38)33-45(60)43(31-39-21-15-12-16-22-39)56-49(64)68-52(8,9)10)44(59)32-40(23-17-18-26-54-48(63)67-51(5,6)7)47(62)57-27-24-53(25-28-57)34-58(35-53)50(65)66-37(3)4/h11-16,19-22,36-37,40-43H,17-18,23-35H2,1-10H3,(H,54,63)(H,55,61)(H,56,64)/t40-,41-,42+,43+/m0/s1
• InChIKey: KBWAQOGVABJCRD-SKQWTEPWSA-N
• XLogP: 8.21
• TPSA: 189.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.24
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 159089384) is propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)C[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC2(CC1)CN(C(=O)OC(C)C)C2.

What is the InChIKey of propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is KBWAQOGVABJCRD-SKQWTEPWSA-N. The full InChI is InChI=1S/C53H79N5O10/c1-36(2)29-42(55-46(61)41(30-38-19-13-11-14-20-38)33-45(60)43(31-39-21-15-12-16-22-39)56-49(64)68-52(8,9)10)44(59)32-40(23-17-18-26-54-48(63)67-51(5,6)7)47(62)57-27-24-53(25-28-57)34-58(35-53)50(65)66-37(3)4/h11-16,19-22,36-37,40-43H,17-18,23-35H2,1-10H3,(H,54,63)(H,55,61)(H,56,64)/t40-,41-,42+,43+/m0/s1.

What are the key properties of propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 946.24 g/mol, XLogP of 8.21, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 159089384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).