(15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide

C35H48N4O4 — CID 11966398

IUPAC(15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide
SMILESCCNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)NC
InChIInChI=1S/C35H48N4O4/c1-9-37-33(41)27(19-21(4)5)39(8)35(43)31-29-24-16-12-10-14-22(24)28(23-15-11-13-17-25(23)29)30(31)34(42)38(7)26(18-20(2)3)32(40)36-6/h10-17,20-21,26-31H,9,18-19H2,1-8H3,(H,36,40)(H,37,41)/t26-,27+,28?,29?,30-,31+/m0/s1
InChIKeyUJNIKRFEUGJTCQ-XSBQSFKZSA-N
MW588.79 g/mol
LogP4.14
Rot. Bonds11

About (15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide

(15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide (PubChem CID 11966398) has the molecular formula C35H48N4O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is (15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide.

Molecular Properties

Compound Name(15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide
PubChem CID11966398
Molecular FormulaC35H48N4O4
Molecular Weight588.79 g/mol
Exact Mass588.37
IUPAC Name(15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide
SMILESCCNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)NC
InChIInChI=1S/C35H48N4O4/c1-9-37-33(41)27(19-21(4)5)39(8)35(43)31-29-24-16-12-10-14-22(24)28(23-15-11-13-17-25(23)29)30(31)34(42)38(7)26(18-20(2)3)32(40)36-6/h10-17,20-21,26-31H,9,18-19H2,1-8H3,(H,36,40)(H,37,41)/t26-,27+,28?,29?,30-,31+/m0/s1
InChIKeyUJNIKRFEUGJTCQ-XSBQSFKZSA-N
XLogP4.14
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.79
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-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 (15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide?
The IUPAC name of (15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide (CID 11966398) is (15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide.
What is the SMILES notation for (15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide?
The canonical SMILES for (15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide is CCNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)NC.
What is the InChIKey of (15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide?
The InChIKey is UJNIKRFEUGJTCQ-XSBQSFKZSA-N. The full InChI is InChI=1S/C35H48N4O4/c1-9-37-33(41)27(19-21(4)5)39(8)35(43)31-29-24-16-12-10-14-22(24)28(23-15-11-13-17-25(23)29)30(31)34(42)38(7)26(18-20(2)3)32(40)36-6/h10-17,20-21,26-31H,9,18-19H2,1-8H3,(H,36,40)(H,37,41)/t26-,27+,28?,29?,30-,31+/m0/s1.
What are the key properties of (15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide?
(15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide has a molecular weight of 588.79 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16R)-16-N-[(2R)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-15-N,16-N-dimethyl-15-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide is sourced from PubChem (CID 11966398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).