tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate

C54H74N6O8 — CID 155661097

About tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate

tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (PubChem CID 155661097) has the molecular formula C54H74N6O8 and a molecular weight of 935.22 g/mol. Its IUPAC name is tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
• PubChem CID: 155661097
• Molecular Formula: C54H74N6O8
• Molecular Weight: 935.22 g/mol
• Exact Mass: 934.56
• IUPAC Name: tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
• SMILES: CC(C)C[C@@H](/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)C)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C54H74N6O8/c1-34(2)31-39(57-53(66)68-54(7,8)9)28-27-38(32-37-19-11-10-12-20-37)51(64)60-30-18-26-46(60)49(62)59-47(35(3)4)50(63)58-45(48(61)56-36(5)6)25-17-29-55-52(65)67-33-44-42-23-15-13-21-40(42)41-22-14-16-24-43(41)44/h10-16,19-24,27-28,34-36,38-39,44-47H,17-18,25-26,29-33H2,1-9H3,(H,55,65)(H,56,61)(H,57,66)(H,58,63)(H,59,62)/b28-27+/t38-,39-,45+,46+,47+/m1/s1
• InChIKey: JBTDAZWEKLTVQO-UDZMHBSTSA-N
• XLogP: 7.80
• TPSA: 184.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.22
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (CID 155661097) is tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate is CC(C)C[C@@H](/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)C)C(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

The InChIKey is JBTDAZWEKLTVQO-UDZMHBSTSA-N. The full InChI is InChI=1S/C54H74N6O8/c1-34(2)31-39(57-53(66)68-54(7,8)9)28-27-38(32-37-19-11-10-12-20-37)51(64)60-30-18-26-46(60)49(62)59-47(35(3)4)50(63)58-45(48(61)56-36(5)6)25-17-29-55-52(65)67-33-44-42-23-15-13-21-40(42)41-22-14-16-24-43(41)44/h10-16,19-24,27-28,34-36,38-39,44-47H,17-18,25-26,29-33H2,1-9H3,(H,55,65)(H,56,61)(H,57,66)(H,58,63)(H,59,62)/b28-27+/t38-,39-,45+,46+,47+/m1/s1.

What are the key properties of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate has a molecular weight of 935.22 g/mol, XLogP of 7.80, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate is sourced from PubChem (CID 155661097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).