methyl 7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C51H77N7O10 — CID 167439455

About methyl 7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

methyl 7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 167439455) has the molecular formula C51H77N7O10 and a molecular weight of 948.22 g/mol. Its IUPAC name is methyl 7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 167439455
• Molecular Formula: C51H77N7O10
• Molecular Weight: 948.22 g/mol
• Exact Mass: 947.57
• IUPAC Name: methyl 7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: COC(=O)N1CC2(CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)CN(C[C@H](C)c3ccccc3)C(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C51H77N7O10/c1-35(2)29-40(43(60)54-39(23-17-18-26-52-46(63)67-49(4,5)6)45(62)56-27-24-51(25-28-56)33-58(34-51)47(64)66-10)55-44(61)41(30-37-19-13-11-14-20-37)53-42(59)32-57(48(65)68-50(7,8)9)31-36(3)38-21-15-12-16-22-38/h11-16,19-22,35-36,39-41H,17-18,23-34H2,1-10H3,(H,52,63)(H,53,59)(H,54,60)(H,55,61)/t36-,39+,40+,41+/m0/s1
• InChIKey: WGJRJTYKVNQJKT-FXVJFNHDSA-N
• XLogP: 6.16
• TPSA: 205.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.22
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
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 methyl 7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of methyl 7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 167439455) is methyl 7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for methyl 7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for methyl 7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is COC(=O)N1CC2(CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)CN(C[C@H](C)c3ccccc3)C(=O)OC(C)(C)C)CC2)C1.

What is the InChIKey of methyl 7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is WGJRJTYKVNQJKT-FXVJFNHDSA-N. The full InChI is InChI=1S/C51H77N7O10/c1-35(2)29-40(43(60)54-39(23-17-18-26-52-46(63)67-49(4,5)6)45(62)56-27-24-51(25-28-56)33-58(34-51)47(64)66-10)55-44(61)41(30-37-19-13-11-14-20-37)53-42(59)32-57(48(65)68-50(7,8)9)31-36(3)38-21-15-12-16-22-38/h11-16,19-22,35-36,39-41H,17-18,23-34H2,1-10H3,(H,52,63)(H,53,59)(H,54,60)(H,55,61)/t36-,39+,40+,41+/m0/s1.

What are the key properties of methyl 7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

methyl 7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 948.22 g/mol, XLogP of 6.16, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 167439455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).