tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]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

C76H97N15O9 — CID 53239497

About tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]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-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]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 53239497) has the molecular formula C76H97N15O9 and a molecular weight of 1364.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]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-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]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: 53239497
• Molecular Formula: C76H97N15O9
• Molecular Weight: 1364.71 g/mol
• Exact Mass: 1363.76
• IUPAC Name: tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]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: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
• InChI: InChI=1S/C76H97N15O9/c1-49(87(6)75(99)100-76(3,4)5)69(93)79-60-33-16-13-29-56-39-41-65(90(56)73(60)97)71(95)81-67(53-25-9-7-10-26-53)63-47-88(85-83-63)43-21-19-23-51-35-37-52(38-36-51)24-20-22-44-89-48-64(84-86-89)68(54-27-11-8-12-28-54)82-72(96)66-42-40-57-30-14-17-34-61(74(98)91(57)66)80-70(94)62(78-50(2)92)45-55-46-77-59-32-18-15-31-58(55)59/h7-12,15,18,25-28,31-32,35-38,46-49,56-57,60-62,65-68,77H,13-14,16-17,19-24,29-30,33-34,39-45H2,1-6H3,(H,78,92)(H,79,93)(H,80,94)(H,81,95)(H,82,96)/t49-,56-,57-,60-,61-,62-,65-,66-,67-,68-/m0/s1
• InChIKey: QTNKYELYICJQSO-QIFVLTROSA-N
• XLogP: 8.65
• TPSA: 292.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1364.71
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]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-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]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 53239497) is tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]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-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]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-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]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 CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]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 QTNKYELYICJQSO-QIFVLTROSA-N. The full InChI is InChI=1S/C76H97N15O9/c1-49(87(6)75(99)100-76(3,4)5)69(93)79-60-33-16-13-29-56-39-41-65(90(56)73(60)97)71(95)81-67(53-25-9-7-10-26-53)63-47-88(85-83-63)43-21-19-23-51-35-37-52(38-36-51)24-20-22-44-89-48-64(84-86-89)68(54-27-11-8-12-28-54)82-72(96)66-42-40-57-30-14-17-34-61(74(98)91(57)66)80-70(94)62(78-50(2)92)45-55-46-77-59-32-18-15-31-58(55)59/h7-12,15,18,25-28,31-32,35-38,46-49,56-57,60-62,65-68,77H,13-14,16-17,19-24,29-30,33-34,39-45H2,1-6H3,(H,78,92)(H,79,93)(H,80,94)(H,81,95)(H,82,96)/t49-,56-,57-,60-,61-,62-,65-,66-,67-,68-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]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-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]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 1364.71 g/mol, XLogP of 8.65, 26 rotatable bonds, 6 hydrogen bond donors, and 15 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-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]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 53239497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).