(7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C30H31ClN4O7 — CID 133078801

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

(7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133078801) has the molecular formula C30H31ClN4O7 and a molecular weight of 595.05 g/mol. Its IUPAC name is (7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-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: (7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133078801
• Molecular Formula: C30H31ClN4O7
• Molecular Weight: 595.05 g/mol
• Exact Mass: 594.19
• IUPAC Name: (7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: O=C1C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OCCNC(=O)[C@H](Cc2ccc(O)cc2)N1
• InChI: InChI=1S/C30H31ClN4O7/c31-20-7-11-22(12-8-20)41-15-13-32-30(40)25-18-27(37)34-24(17-19-5-9-21(36)10-6-19)29(39)33-14-16-42-26-4-2-1-3-23(26)28(38)35-25/h1-12,24-25,36H,13-18H2,(H,32,40)(H,33,39)(H,34,37)(H,35,38)/t24-,25-/m0/s1
• InChIKey: XHZAQIJXDKFRSM-DQEYMECFSA-N
• XLogP: 1.97
• TPSA: 155.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.05
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-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 (7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133078801) is (7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-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 (7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-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 (7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is O=C1C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OCCNC(=O)[C@H](Cc2ccc(O)cc2)N1.

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

The InChIKey is XHZAQIJXDKFRSM-DQEYMECFSA-N. The full InChI is InChI=1S/C30H31ClN4O7/c31-20-7-11-22(12-8-20)41-15-13-32-30(40)25-18-27(37)34-24(17-19-5-9-21(36)10-6-19)29(39)33-14-16-42-26-4-2-1-3-23(26)28(38)35-25/h1-12,24-25,36H,13-18H2,(H,32,40)(H,33,39)(H,34,37)(H,35,38)/t24-,25-/m0/s1.

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

(7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-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 595.05 g/mol, XLogP of 1.97, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-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 133078801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).