tert-butyl N-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate

C60H85N5O9 — CID 158490084

About tert-butyl N-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate

tert-butyl N-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate (PubChem CID 158490084) has the molecular formula C60H85N5O9 and a molecular weight of 1020.37 g/mol. Its IUPAC name is tert-butyl N-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate
• PubChem CID: 158490084
• Molecular Formula: C60H85N5O9
• Molecular Weight: 1020.37 g/mol
• Exact Mass: 1019.63
• IUPAC Name: tert-butyl N-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate
• SMILES: CC(=O)C1(N[C@@H](C)c2ccccc2)CC2(CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)Cc3ccccc3)CC2)C1
• InChI: InChI=1S/C60H85N5O9/c1-41(2)34-49(62-53(69)48(35-44-22-14-11-15-23-44)38-52(68)50(36-45-24-16-12-17-25-45)63-56(72)74-58(8,9)10)51(67)37-47(28-20-21-31-61-55(71)73-57(5,6)7)54(70)65-32-29-59(30-33-65)39-60(40-59,43(4)66)64-42(3)46-26-18-13-19-27-46/h11-19,22-27,41-42,47-50,64H,20-21,28-40H2,1-10H3,(H,61,71)(H,62,69)(H,63,72)/t42-,47-,48-,49+,50+/m0/s1
• InChIKey: HIOZDERKZXWCNZ-JJIPVNBFSA-N
• XLogP: 9.82
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.37
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	4
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-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate?

The IUPAC name of tert-butyl N-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate (CID 158490084) is tert-butyl N-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate is CC(=O)C1(N[C@@H](C)c2ccccc2)CC2(CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)Cc3ccccc3)CC2)C1.

What is the InChIKey of tert-butyl N-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate?

The InChIKey is HIOZDERKZXWCNZ-JJIPVNBFSA-N. The full InChI is InChI=1S/C60H85N5O9/c1-41(2)34-49(62-53(69)48(35-44-22-14-11-15-23-44)38-52(68)50(36-45-24-16-12-17-25-45)63-56(72)74-58(8,9)10)51(67)37-47(28-20-21-31-61-55(71)73-57(5,6)7)54(70)65-32-29-59(30-33-65)39-60(40-59,43(4)66)64-42(3)46-26-18-13-19-27-46/h11-19,22-27,41-42,47-50,64H,20-21,28-40H2,1-10H3,(H,61,71)(H,62,69)(H,63,72)/t42-,47-,48-,49+,50+/m0/s1.

What are the key properties of tert-butyl N-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate?

tert-butyl N-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate has a molecular weight of 1020.37 g/mol, XLogP of 9.82, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate is sourced from PubChem (CID 158490084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).