(15S,19E)-15-[(3-chlorophenyl)methyl]-6,6-dimethyl-2-oxa-5,8,14,17-tetrazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-7,13,16-trione

C29H37ClN4O4 — CID 134456912

About (15S,19E)-15-[(3-chlorophenyl)methyl]-6,6-dimethyl-2-oxa-5,8,14,17-tetrazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-7,13,16-trione

(15S,19E)-15-[(3-chlorophenyl)methyl]-6,6-dimethyl-2-oxa-5,8,14,17-tetrazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-7,13,16-trione (PubChem CID 134456912) has the molecular formula C29H37ClN4O4 and a molecular weight of 541.09 g/mol. Its IUPAC name is (15S,19E)-15-[(3-chlorophenyl)methyl]-6,6-dimethyl-2-oxa-5,8,14,17-tetrazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-7,13,16-trione.

Molecular Properties

• Compound Name: (15S,19E)-15-[(3-chlorophenyl)methyl]-6,6-dimethyl-2-oxa-5,8,14,17-tetrazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-7,13,16-trione
• PubChem CID: 134456912
• Molecular Formula: C29H37ClN4O4
• Molecular Weight: 541.09 g/mol
• Exact Mass: 540.25
• IUPAC Name: (15S,19E)-15-[(3-chlorophenyl)methyl]-6,6-dimethyl-2-oxa-5,8,14,17-tetrazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-7,13,16-trione
• SMILES: CC1(C)NCCOc2ccccc2/C=C/CNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CCCCNC1=O
• InChI: InChI=1S/C29H37ClN4O4/c1-29(2)28(37)32-15-6-5-14-26(35)34-24(20-21-9-7-12-23(30)19-21)27(36)31-16-8-11-22-10-3-4-13-25(22)38-18-17-33-29/h3-4,7-13,19,24,33H,5-6,14-18,20H2,1-2H3,(H,31,36)(H,32,37)(H,34,35)/b11-8+/t24-/m0/s1
• InChIKey: MCKHTJFWNLLCMO-DDVUFSRBSA-N
• XLogP: 3.24
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (15S,19E)-15-[(3-chlorophenyl)methyl]-6,6-dimethyl-2-oxa-5,8,14,17-tetrazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-7,13,16-trione?

The IUPAC name of (15S,19E)-15-[(3-chlorophenyl)methyl]-6,6-dimethyl-2-oxa-5,8,14,17-tetrazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-7,13,16-trione (CID 134456912) is (15S,19E)-15-[(3-chlorophenyl)methyl]-6,6-dimethyl-2-oxa-5,8,14,17-tetrazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-7,13,16-trione.

What is the SMILES notation for (15S,19E)-15-[(3-chlorophenyl)methyl]-6,6-dimethyl-2-oxa-5,8,14,17-tetrazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-7,13,16-trione?

The canonical SMILES for (15S,19E)-15-[(3-chlorophenyl)methyl]-6,6-dimethyl-2-oxa-5,8,14,17-tetrazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-7,13,16-trione is CC1(C)NCCOc2ccccc2/C=C/CNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CCCCNC1=O.

What is the InChIKey of (15S,19E)-15-[(3-chlorophenyl)methyl]-6,6-dimethyl-2-oxa-5,8,14,17-tetrazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-7,13,16-trione?

The InChIKey is MCKHTJFWNLLCMO-DDVUFSRBSA-N. The full InChI is InChI=1S/C29H37ClN4O4/c1-29(2)28(37)32-15-6-5-14-26(35)34-24(20-21-9-7-12-23(30)19-21)27(36)31-16-8-11-22-10-3-4-13-25(22)38-18-17-33-29/h3-4,7-13,19,24,33H,5-6,14-18,20H2,1-2H3,(H,31,36)(H,32,37)(H,34,35)/b11-8+/t24-/m0/s1.

What are the key properties of (15S,19E)-15-[(3-chlorophenyl)methyl]-6,6-dimethyl-2-oxa-5,8,14,17-tetrazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-7,13,16-trione?

(15S,19E)-15-[(3-chlorophenyl)methyl]-6,6-dimethyl-2-oxa-5,8,14,17-tetrazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-7,13,16-trione has a molecular weight of 541.09 g/mol, XLogP of 3.24, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19E)-15-[(3-chlorophenyl)methyl]-6,6-dimethyl-2-oxa-5,8,14,17-tetrazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-7,13,16-trione is sourced from PubChem (CID 134456912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).