(1R,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-1-chloro-2-ethyl-9-methoxy-5,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

C33H49ClN6O6 — CID 155349231

About (1R,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-1-chloro-2-ethyl-9-methoxy-5,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

(1R,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-1-chloro-2-ethyl-9-methoxy-5,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 155349231) has the molecular formula C33H49ClN6O6 and a molecular weight of 661.24 g/mol. Its IUPAC name is (1R,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-1-chloro-2-ethyl-9-methoxy-5,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1R,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-1-chloro-2-ethyl-9-methoxy-5,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 155349231
• Molecular Formula: C33H49ClN6O6
• Molecular Weight: 661.24 g/mol
• Exact Mass: 660.34
• IUPAC Name: (1R,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-1-chloro-2-ethyl-9-methoxy-5,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)CC[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12Cl
• InChI: InChI=1S/C33H49ClN6O6/c1-7-28-33(34)29(23(4)36-19-21(2)18-32(5,44-6)14-13-27(41)22(3)30(42)45-28)40(31(43)46-33)16-9-8-15-39-20-26(37-38-39)24-11-10-12-25(35)17-24/h10-12,17,20-23,28-29,36H,7-9,13-16,18-19,35H2,1-6H3/t21-,22-,23-,28-,29-,32+,33-/m1/s1
• InChIKey: UMNWBTXGGMXDAW-YWRJMGDLSA-N
• XLogP: 4.79
• TPSA: 150.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.24
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 (1R,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-1-chloro-2-ethyl-9-methoxy-5,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The IUPAC name of (1R,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-1-chloro-2-ethyl-9-methoxy-5,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 155349231) is (1R,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-1-chloro-2-ethyl-9-methoxy-5,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

What is the SMILES notation for (1R,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-1-chloro-2-ethyl-9-methoxy-5,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

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

What is the InChIKey of (1R,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-1-chloro-2-ethyl-9-methoxy-5,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The InChIKey is UMNWBTXGGMXDAW-YWRJMGDLSA-N. The full InChI is InChI=1S/C33H49ClN6O6/c1-7-28-33(34)29(23(4)36-19-21(2)18-32(5,44-6)14-13-27(41)22(3)30(42)45-28)40(31(43)46-33)16-9-8-15-39-20-26(37-38-39)24-11-10-12-25(35)17-24/h10-12,17,20-23,28-29,36H,7-9,13-16,18-19,35H2,1-6H3/t21-,22-,23-,28-,29-,32+,33-/m1/s1.

What are the key properties of (1R,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-1-chloro-2-ethyl-9-methoxy-5,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

(1R,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-1-chloro-2-ethyl-9-methoxy-5,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 661.24 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-1-chloro-2-ethyl-9-methoxy-5,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 155349231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).