(6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione

C29H38Cl2N4O4 — CID 67950340

IUPAC(6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione
SMILESC[C@@H]1C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCC2C=CC(Cl)=CC2OCCN[C@@H](C2CC2)C(=O)N1C
InChIInChI=1S/C29H38Cl2N4O4/c1-18-27(36)34-24(16-19-5-10-22(30)11-6-19)28(37)33-13-3-4-20-9-12-23(31)17-25(20)39-15-14-32-26(21-7-8-21)29(38)35(18)2/h5-6,9-12,17-18,20-21,24-26,32H,3-4,7-8,13-16H2,1-2H3,(H,33,37)(H,34,36)/t18-,20?,24-,25?,26+/m1/s1
InChIKeyHLSAUUAAZJNZSK-HXHGGMNGSA-N
MW577.55 g/mol
LogP3.19
Rot. Bonds3

About (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione

(6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione (PubChem CID 67950340) has the molecular formula C29H38Cl2N4O4 and a molecular weight of 577.55 g/mol. Its IUPAC name is (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione.

Molecular Properties

Compound Name(6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione
PubChem CID67950340
Molecular FormulaC29H38Cl2N4O4
Molecular Weight577.55 g/mol
Exact Mass576.23
IUPAC Name(6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione
SMILESC[C@@H]1C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCC2C=CC(Cl)=CC2OCCN[C@@H](C2CC2)C(=O)N1C
InChIInChI=1S/C29H38Cl2N4O4/c1-18-27(36)34-24(16-19-5-10-22(30)11-6-19)28(37)33-13-3-4-20-9-12-23(31)17-25(20)39-15-14-32-26(21-7-8-21)29(38)35(18)2/h5-6,9-12,17-18,20-21,24-26,32H,3-4,7-8,13-16H2,1-2H3,(H,33,37)(H,34,36)/t18-,20?,24-,25?,26+/m1/s1
InChIKeyHLSAUUAAZJNZSK-HXHGGMNGSA-N
XLogP3.19
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.55
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione?
The IUPAC name of (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione (CID 67950340) is (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione.
What is the SMILES notation for (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione?
The canonical SMILES for (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione is C[C@@H]1C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCC2C=CC(Cl)=CC2OCCN[C@@H](C2CC2)C(=O)N1C.
What is the InChIKey of (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione?
The InChIKey is HLSAUUAAZJNZSK-HXHGGMNGSA-N. The full InChI is InChI=1S/C29H38Cl2N4O4/c1-18-27(36)34-24(16-19-5-10-22(30)11-6-19)28(37)33-13-3-4-20-9-12-23(31)17-25(20)39-15-14-32-26(21-7-8-21)29(38)35(18)2/h5-6,9-12,17-18,20-21,24-26,32H,3-4,7-8,13-16H2,1-2H3,(H,33,37)(H,34,36)/t18-,20?,24-,25?,26+/m1/s1.
What are the key properties of (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione?
(6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione has a molecular weight of 577.55 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-19,21-diene-7,10,13-trione is sourced from PubChem (CID 67950340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).