methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate

C54H81N7O10 — CID 137433045

About methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate

methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate (PubChem CID 137433045) has the molecular formula C54H81N7O10 and a molecular weight of 988.28 g/mol. Its IUPAC name is methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate
• PubChem CID: 137433045
• Molecular Formula: C54H81N7O10
• Molecular Weight: 988.28 g/mol
• Exact Mass: 987.60
• IUPAC Name: methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@H]1CCCN1C1CC2(CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C(CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C54H81N7O10/c1-36(2)31-41(57-46(63)42(32-37-19-12-10-13-20-37)58-47(64)43(33-38-21-14-11-15-22-38)59-51(68)71-53(6,7)8)45(62)56-40(23-16-17-27-55-50(67)70-52(3,4)5)48(65)60-29-25-54(26-30-60)34-39(35-54)61-28-18-24-44(61)49(66)69-9/h10-15,19-22,36,39-44H,16-18,23-35H2,1-9H3,(H,55,67)(H,56,62)(H,57,63)(H,58,64)(H,59,68)/t40-,41?,42-,43-,44-/m1/s1
• InChIKey: HAQBOOXCAWWQRZ-DRPAHWFOSA-N
• XLogP: 5.97
• TPSA: 213.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.28
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate (CID 137433045) is methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C1CC2(CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C(CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)C1.

What is the InChIKey of methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate?

The InChIKey is HAQBOOXCAWWQRZ-DRPAHWFOSA-N. The full InChI is InChI=1S/C54H81N7O10/c1-36(2)31-41(57-46(63)42(32-37-19-12-10-13-20-37)58-47(64)43(33-38-21-14-11-15-22-38)59-51(68)71-53(6,7)8)45(62)56-40(23-16-17-27-55-50(67)70-52(3,4)5)48(65)60-29-25-54(26-30-60)34-39(35-54)61-28-18-24-44(61)49(66)69-9/h10-15,19-22,36,39-44H,16-18,23-35H2,1-9H3,(H,55,67)(H,56,62)(H,57,63)(H,58,64)(H,59,68)/t40-,41?,42-,43-,44-/m1/s1.

What are the key properties of methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate?

methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate has a molecular weight of 988.28 g/mol, XLogP of 5.97, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 137433045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).