(4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C33H45ClN4O6 — CID 133074574

About (4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133074574) has the molecular formula C33H45ClN4O6 and a molecular weight of 629.20 g/mol. Its IUPAC name is (4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

• Compound Name: (4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133074574
• Molecular Formula: C33H45ClN4O6
• Molecular Weight: 629.20 g/mol
• Exact Mass: 628.30
• IUPAC Name: (4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: Cc1cc(OCCNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc3ccccc3C(=O)N2)ccc1Cl
• InChI: InChI=1S/C33H45ClN4O6/c1-20(2)15-23-19-44-29-10-8-7-9-25(29)31(40)37-27(18-30(39)36-28(16-21(3)4)33(42)38(23)6)32(41)35-13-14-43-24-11-12-26(34)22(5)17-24/h7-12,17,20-21,23,27-28H,13-16,18-19H2,1-6H3,(H,35,41)(H,36,39)(H,37,40)/t23-,27+,28-/m1/s1
• InChIKey: CVJKIOCOYWNBHN-KEKPKEOLSA-N
• XLogP: 4.13
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.20
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The IUPAC name of (4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133074574) is (4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

What is the SMILES notation for (4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The canonical SMILES for (4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is Cc1cc(OCCNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc3ccccc3C(=O)N2)ccc1Cl.

What is the InChIKey of (4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The InChIKey is CVJKIOCOYWNBHN-KEKPKEOLSA-N. The full InChI is InChI=1S/C33H45ClN4O6/c1-20(2)15-23-19-44-29-10-8-7-9-25(29)31(40)37-27(18-30(39)36-28(16-21(3)4)33(42)38(23)6)32(41)35-13-14-43-24-11-12-26(34)22(5)17-24/h7-12,17,20-21,23,27-28H,13-16,18-19H2,1-6H3,(H,35,41)(H,36,39)(H,37,40)/t23-,27+,28-/m1/s1.

What are the key properties of (4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

(4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 629.20 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133074574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).