tert-butyl 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-2,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetate

C38H59N7O8 — CID 134546341

About tert-butyl 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-2,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetate

tert-butyl 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-2,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetate (PubChem CID 134546341) has the molecular formula C38H59N7O8 and a molecular weight of 741.93 g/mol. Its IUPAC name is tert-butyl 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-2,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-2,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetate
• PubChem CID: 134546341
• Molecular Formula: C38H59N7O8
• Molecular Weight: 741.93 g/mol
• Exact Mass: 741.44
• IUPAC Name: tert-butyl 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-2,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetate
• SMILES: CO[C@H]1CCC(=O)[C@@H](C)C(=O)O[C@H](C)[C@H]2OC(=O)N(CCCCn3cc(-c4cccc(N)c4)nn3)[C@@H]2[C@@H](CCNCC(=O)OC(C)(C)C)NC[C@H](C)C1
• InChI: InChI=1S/C38H59N7O8/c1-24-19-29(50-7)13-14-32(46)25(2)36(48)51-26(3)35-34(30(41-21-24)15-16-40-22-33(47)53-38(4,5)6)45(37(49)52-35)18-9-8-17-44-23-31(42-43-44)27-11-10-12-28(39)20-27/h10-12,20,23-26,29-30,34-35,40-41H,8-9,13-19,21-22,39H2,1-7H3/t24-,25-,26-,29+,30-,34-,35-/m1/s1
• InChIKey: DDISUVFAJGPCGY-QNULTDLCSA-N
• XLogP: 3.75
• TPSA: 189.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.93
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-2,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetate?

The IUPAC name of tert-butyl 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-2,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetate (CID 134546341) is tert-butyl 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-2,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetate.

What is the SMILES notation for tert-butyl 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-2,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetate?

The canonical SMILES for tert-butyl 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-2,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetate is CO[C@H]1CCC(=O)[C@@H](C)C(=O)O[C@H](C)[C@H]2OC(=O)N(CCCCn3cc(-c4cccc(N)c4)nn3)[C@@H]2[C@@H](CCNCC(=O)OC(C)(C)C)NC[C@H](C)C1.

What is the InChIKey of tert-butyl 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-2,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetate?

The InChIKey is DDISUVFAJGPCGY-QNULTDLCSA-N. The full InChI is InChI=1S/C38H59N7O8/c1-24-19-29(50-7)13-14-32(46)25(2)36(48)51-26(3)35-34(30(41-21-24)15-16-40-22-33(47)53-38(4,5)6)45(37(49)52-35)18-9-8-17-44-23-31(42-43-44)27-11-10-12-28(39)20-27/h10-12,20,23-26,29-30,34-35,40-41H,8-9,13-19,21-22,39H2,1-7H3/t24-,25-,26-,29+,30-,34-,35-/m1/s1.

What are the key properties of tert-butyl 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-2,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetate?

tert-butyl 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-2,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetate has a molecular weight of 741.93 g/mol, XLogP of 3.75, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-2,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetate is sourced from PubChem (CID 134546341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).