N-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide

C30H39N5O7 — CID 57337320

IUPACN-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide
SMILESC[C@@H]1NC(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H39N5O7/c1-18-27(38)33-16-8-13-22(33)28(39)34-15-7-6-12-21(34)29(40)35-17-9-14-23(35)30(41)42-19(2)24(26(37)31-18)32-25(36)20-10-4-3-5-11-20/h3-5,10-11,18-19,21-24H,6-9,12-17H2,1-2H3,(H,31,37)(H,32,36)/t18-,19+,21-,22-,23-,24-/m0/s1
InChIKeyJPOGTVBMGXJTCC-ZAHROFMMSA-N
MW581.67 g/mol
LogP0.60
Rot. Bonds2

About N-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide

N-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide (PubChem CID 57337320) has the molecular formula C30H39N5O7 and a molecular weight of 581.67 g/mol. Its IUPAC name is N-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide
PubChem CID57337320
Molecular FormulaC30H39N5O7
Molecular Weight581.67 g/mol
Exact Mass581.28
IUPAC NameN-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide
SMILESC[C@@H]1NC(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H39N5O7/c1-18-27(38)33-16-8-13-22(33)28(39)34-15-7-6-12-21(34)29(40)35-17-9-14-23(35)30(41)42-19(2)24(26(37)31-18)32-25(36)20-10-4-3-5-11-20/h3-5,10-11,18-19,21-24H,6-9,12-17H2,1-2H3,(H,31,37)(H,32,36)/t18-,19+,21-,22-,23-,24-/m0/s1
InChIKeyJPOGTVBMGXJTCC-ZAHROFMMSA-N
XLogP0.60
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide?
The IUPAC name of N-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide (CID 57337320) is N-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide.
What is the SMILES notation for N-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide?
The canonical SMILES for N-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide is C[C@@H]1NC(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of N-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide?
The InChIKey is JPOGTVBMGXJTCC-ZAHROFMMSA-N. The full InChI is InChI=1S/C30H39N5O7/c1-18-27(38)33-16-8-13-22(33)28(39)34-15-7-6-12-21(34)29(40)35-17-9-14-23(35)30(41)42-19(2)24(26(37)31-18)32-25(36)20-10-4-3-5-11-20/h3-5,10-11,18-19,21-24H,6-9,12-17H2,1-2H3,(H,31,37)(H,32,36)/t18-,19+,21-,22-,23-,24-/m0/s1.
What are the key properties of N-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide?
N-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide has a molecular weight of 581.67 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide is sourced from PubChem (CID 57337320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).