tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C43H60N10O5 — CID 53239496

About tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 53239496) has the molecular formula C43H60N10O5 and a molecular weight of 797.02 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 53239496
• Molecular Formula: C43H60N10O5
• Molecular Weight: 797.02 g/mol
• Exact Mass: 796.47
• IUPAC Name: tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCN=[N+]=[N-])cc4)nn3)N2C1=O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C43H60N10O5/c1-30(51(5)42(57)58-43(2,3)4)39(54)46-35-20-10-9-19-34-25-26-37(53(34)41(35)56)40(55)47-38(33-17-7-6-8-18-33)36-29-52(50-48-36)28-14-12-16-32-23-21-31(22-24-32)15-11-13-27-45-49-44/h6-8,17-18,21-24,29-30,34-35,37-38H,9-16,19-20,25-28H2,1-5H3,(H,46,54)(H,47,55)/t30-,34-,35-,37-,38-/m0/s1
• InChIKey: PYNKEUUGRQKWLU-LJJCOGPFSA-N
• XLogP: 6.81
• TPSA: 187.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.02
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 53239496) is tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCN=[N+]=[N-])cc4)nn3)N2C1=O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is PYNKEUUGRQKWLU-LJJCOGPFSA-N. The full InChI is InChI=1S/C43H60N10O5/c1-30(51(5)42(57)58-43(2,3)4)39(54)46-35-20-10-9-19-34-25-26-37(53(34)41(35)56)40(55)47-38(33-17-7-6-8-18-33)36-29-52(50-48-36)28-14-12-16-32-23-21-31(22-24-32)15-11-13-27-45-49-44/h6-8,17-18,21-24,29-30,34-35,37-38H,9-16,19-20,25-28H2,1-5H3,(H,46,54)(H,47,55)/t30-,34-,35-,37-,38-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 797.02 g/mol, XLogP of 6.81, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 53239496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).