(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide

C32H39N3O5 — CID 88529440

IUPAC(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide
SMILESCC(C)NC(=O)C1=C(C(=O)Nc2ccccc2)[C@H](C)[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)c(O)c42)[C@]3(O)C1
InChIInChI=1S/C32H39N3O5/c1-18(2)33-29(38)23-16-32(40)25-15-21-11-12-24(36)28(37)27(21)31(32,13-14-35(25)17-20-9-10-20)19(3)26(23)30(39)34-22-7-5-4-6-8-22/h4-8,11-12,18-20,25,36-37,40H,9-10,13-17H2,1-3H3,(H,33,38)(H,34,39)/t19-,25+,31+,32+/m0/s1
InChIKeyDSAPKWOCZSTGTI-RQOZHSSOSA-N
MW545.68 g/mol
LogP3.61
Rot. Bonds6

About (1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide

(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide (PubChem CID 88529440) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is (1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide.

Molecular Properties

Compound Name(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide
PubChem CID88529440
Molecular FormulaC32H39N3O5
Molecular Weight545.68 g/mol
Exact Mass545.29
IUPAC Name(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide
SMILESCC(C)NC(=O)C1=C(C(=O)Nc2ccccc2)[C@H](C)[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)c(O)c42)[C@]3(O)C1
InChIInChI=1S/C32H39N3O5/c1-18(2)33-29(38)23-16-32(40)25-15-21-11-12-24(36)28(37)27(21)31(32,13-14-35(25)17-20-9-10-20)19(3)26(23)30(39)34-22-7-5-4-6-8-22/h4-8,11-12,18-20,25,36-37,40H,9-10,13-17H2,1-3H3,(H,33,38)(H,34,39)/t19-,25+,31+,32+/m0/s1
InChIKeyDSAPKWOCZSTGTI-RQOZHSSOSA-N
XLogP3.61
TPSA122.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide 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 (1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide?
The IUPAC name of (1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide (CID 88529440) is (1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide.
What is the SMILES notation for (1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide?
The canonical SMILES for (1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide is CC(C)NC(=O)C1=C(C(=O)Nc2ccccc2)[C@H](C)[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)c(O)c42)[C@]3(O)C1.
What is the InChIKey of (1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide?
The InChIKey is DSAPKWOCZSTGTI-RQOZHSSOSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-18(2)33-29(38)23-16-32(40)25-15-21-11-12-24(36)28(37)27(21)31(32,13-14-35(25)17-20-9-10-20)19(3)26(23)30(39)34-22-7-5-4-6-8-22/h4-8,11-12,18-20,25,36-37,40H,9-10,13-17H2,1-3H3,(H,33,38)(H,34,39)/t19-,25+,31+,32+/m0/s1.
What are the key properties of (1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide?
(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide has a molecular weight of 545.68 g/mol, XLogP of 3.61, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-14-methyl-13-N-phenyl-12-N-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12,13-dicarboxamide is sourced from PubChem (CID 88529440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).