tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate

C54H80N8O10 — CID 167439456

About tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 167439456) has the molecular formula C54H80N8O10 and a molecular weight of 1001.28 g/mol. Its IUPAC name is tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 167439456
• Molecular Formula: C54H80N8O10
• Molecular Weight: 1001.28 g/mol
• Exact Mass: 1000.60
• IUPAC Name: tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate
• SMILES: CC(=O)N1CCC[C@@H]1C(=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)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C54H80N8O10/c1-36(2)31-41(57-46(65)42(32-38-19-12-10-13-20-38)58-47(66)43(33-39-21-14-11-15-22-39)59-51(70)72-53(7,8)9)45(64)56-40(23-16-17-27-55-50(69)71-52(4,5)6)48(67)60-29-25-54(26-30-60)34-61(35-54)49(68)44-24-18-28-62(44)37(3)63/h10-15,19-22,36,40-44H,16-18,23-35H2,1-9H3,(H,55,69)(H,56,64)(H,57,65)(H,58,66)(H,59,70)/t40-,41-,42-,43-,44-/m1/s1
• InChIKey: SHKGQZHKRYDNGB-HQZUZMDCSA-N
• XLogP: 5.02
• TPSA: 224.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.28
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate (CID 167439456) is tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate is CC(=O)N1CCC[C@@H]1C(=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)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)C1.

What is the InChIKey of tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate?

The InChIKey is SHKGQZHKRYDNGB-HQZUZMDCSA-N. The full InChI is InChI=1S/C54H80N8O10/c1-36(2)31-41(57-46(65)42(32-38-19-12-10-13-20-38)58-47(66)43(33-39-21-14-11-15-22-39)59-51(70)72-53(7,8)9)45(64)56-40(23-16-17-27-55-50(69)71-52(4,5)6)48(67)60-29-25-54(26-30-60)34-61(35-54)49(68)44-24-18-28-62(44)37(3)63/h10-15,19-22,36,40-44H,16-18,23-35H2,1-9H3,(H,55,69)(H,56,64)(H,57,65)(H,58,66)(H,59,70)/t40-,41-,42-,43-,44-/m1/s1.

What are the key properties of tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 1001.28 g/mol, XLogP of 5.02, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 167439456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).