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

C36H55N7O8 — CID 134546198

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

2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetic acid (PubChem CID 134546198) has the molecular formula C36H55N7O8 and a molecular weight of 713.88 g/mol. Its IUPAC name is 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetic acid
• PubChem CID: 134546198
• Molecular Formula: C36H55N7O8
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.41
• IUPAC Name: 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)CC[C@H](OC)C[C@@H](C)CN[C@H](CCNCC(=O)O)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C36H55N7O8/c1-6-31-36(4)33(43(35(48)51-36)17-8-7-16-42-22-29(40-41-42)25-10-9-11-26(37)19-25)28(14-15-38-21-32(45)46)39-20-23(2)18-27(49-5)12-13-30(44)24(3)34(47)50-31/h9-11,19,22-24,27-28,31,33,38-39H,6-8,12-18,20-21,37H2,1-5H3,(H,45,46)/t23-,24-,27+,28-,31-,33-,36-/m1/s1
• InChIKey: HFYBRCHOLRYVDV-ISLKWXDKSA-N
• XLogP: 3.27
• TPSA: 200.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetic acid?

The IUPAC name of 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetic acid (CID 134546198) is 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetic acid.

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

The canonical SMILES for 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetic acid is CC[C@H]1OC(=O)[C@H](C)C(=O)CC[C@H](OC)C[C@@H](C)CN[C@H](CCNCC(=O)O)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.

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

The InChIKey is HFYBRCHOLRYVDV-ISLKWXDKSA-N. The full InChI is InChI=1S/C36H55N7O8/c1-6-31-36(4)33(43(35(48)51-36)17-8-7-16-42-22-29(40-41-42)25-10-9-11-26(37)19-25)28(14-15-38-21-32(45)46)39-20-23(2)18-27(49-5)12-13-30(44)24(3)34(47)50-31/h9-11,19,22-24,27-28,31,33,38-39H,6-8,12-18,20-21,37H2,1-5H3,(H,45,46)/t23-,24-,27+,28-,31-,33-,36-/m1/s1.

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

2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetic acid has a molecular weight of 713.88 g/mol, XLogP of 3.27, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetic acid is sourced from PubChem (CID 134546198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).