tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(S)-[1-[10-(6-aminohexanoylamino)decyl]triazol-4-yl]-phenylmethyl]carbamoyl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C49H80N10O7 — CID 52951233

About tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(S)-[1-[10-(6-aminohexanoylamino)decyl]triazol-4-yl]-phenylmethyl]carbamoyl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(S)-[1-[10-(6-aminohexanoylamino)decyl]triazol-4-yl]-phenylmethyl]carbamoyl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 52951233) has the molecular formula C49H80N10O7 and a molecular weight of 921.24 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(S)-[1-[10-(6-aminohexanoylamino)decyl]triazol-4-yl]-phenylmethyl]carbamoyl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(S)-[1-[10-(6-aminohexanoylamino)decyl]triazol-4-yl]-phenylmethyl]carbamoyl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 52951233
• Molecular Formula: C49H80N10O7
• Molecular Weight: 921.24 g/mol
• Exact Mass: 920.62
• IUPAC Name: tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(S)-[1-[10-(6-aminohexanoylamino)decyl]triazol-4-yl]-phenylmethyl]carbamoyl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CC(C)CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCNC(=O)CCCCCN)nn3)N2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C49H80N10O7/c1-35(2)32-43(61)57-31-27-38-25-26-41(59(38)47(64)40(33-57)52-45(62)36(3)56(7)48(65)66-49(4,5)6)46(63)53-44(37-22-16-14-17-23-37)39-34-58(55-54-39)30-21-13-11-9-8-10-12-20-29-51-42(60)24-18-15-19-28-50/h14,16-17,22-23,34-36,38,40-41,44H,8-13,15,18-21,24-33,50H2,1-7H3,(H,51,60)(H,52,62)(H,53,63)/t36-,38+,40-,41-,44-/m0/s1
• InChIKey: XEPOQALQNGLZPB-WKDKUWSZSA-N
• XLogP: 5.62
• TPSA: 214.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.24
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[[(5S,8S,10aR)-8-[[(S)-[1-[10-(6-aminohexanoylamino)decyl]triazol-4-yl]-phenylmethyl]carbamoyl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(S)-[1-[10-(6-aminohexanoylamino)decyl]triazol-4-yl]-phenylmethyl]carbamoyl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 52951233) is tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(S)-[1-[10-(6-aminohexanoylamino)decyl]triazol-4-yl]-phenylmethyl]carbamoyl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(S)-[1-[10-(6-aminohexanoylamino)decyl]triazol-4-yl]-phenylmethyl]carbamoyl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(S)-[1-[10-(6-aminohexanoylamino)decyl]triazol-4-yl]-phenylmethyl]carbamoyl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C)CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCNC(=O)CCCCCN)nn3)N2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(S)-[1-[10-(6-aminohexanoylamino)decyl]triazol-4-yl]-phenylmethyl]carbamoyl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is XEPOQALQNGLZPB-WKDKUWSZSA-N. The full InChI is InChI=1S/C49H80N10O7/c1-35(2)32-43(61)57-31-27-38-25-26-41(59(38)47(64)40(33-57)52-45(62)36(3)56(7)48(65)66-49(4,5)6)46(63)53-44(37-22-16-14-17-23-37)39-34-58(55-54-39)30-21-13-11-9-8-10-12-20-29-51-42(60)24-18-15-19-28-50/h14,16-17,22-23,34-36,38,40-41,44H,8-13,15,18-21,24-33,50H2,1-7H3,(H,51,60)(H,52,62)(H,53,63)/t36-,38+,40-,41-,44-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(S)-[1-[10-(6-aminohexanoylamino)decyl]triazol-4-yl]-phenylmethyl]carbamoyl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(S)-[1-[10-(6-aminohexanoylamino)decyl]triazol-4-yl]-phenylmethyl]carbamoyl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 921.24 g/mol, XLogP of 5.62, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(S)-[1-[10-(6-aminohexanoylamino)decyl]triazol-4-yl]-phenylmethyl]carbamoyl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 52951233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).