(10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide

C32H33N5O6 — CID 166621923

IUPAC(10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
SMILESCC(C)[C@@H]1NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)NCc2cccc(C#N)c2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C32H33N5O6/c1-18(2)28-32(42)35-19(3)29(39)36-26(31(41)34-17-22-6-4-5-21(13-22)16-33)14-20-7-9-23(10-8-20)43-24-11-12-27(38)25(15-24)30(40)37-28/h4-13,15,18-19,26,28,38H,14,17H2,1-3H3,(H,34,41)(H,35,42)(H,36,39)(H,37,40)/t19-,26-,28-/m0/s1
InChIKeyVBTJBBGJILOQIR-OOXLZHEQSA-N
MW583.65 g/mol
LogP2.67
Rot. Bonds4

About (10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide

(10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide (PubChem CID 166621923) has the molecular formula C32H33N5O6 and a molecular weight of 583.65 g/mol. Its IUPAC name is (10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide.

Molecular Properties

Compound Name(10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
PubChem CID166621923
Molecular FormulaC32H33N5O6
Molecular Weight583.65 g/mol
Exact Mass583.24
IUPAC Name(10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
SMILESCC(C)[C@@H]1NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)NCc2cccc(C#N)c2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C32H33N5O6/c1-18(2)28-32(42)35-19(3)29(39)36-26(31(41)34-17-22-6-4-5-21(13-22)16-33)14-20-7-9-23(10-8-20)43-24-11-12-27(38)25(15-24)30(40)37-28/h4-13,15,18-19,26,28,38H,14,17H2,1-3H3,(H,34,41)(H,35,42)(H,36,39)(H,37,40)/t19-,26-,28-/m0/s1
InChIKeyVBTJBBGJILOQIR-OOXLZHEQSA-N
XLogP2.67
TPSA169.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.65
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide with MolForge

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Related Compounds

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CID 166622620
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(9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide
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(10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide
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CID 133076135

Frequently Asked Questions

What is the IUPAC name of (10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?
The IUPAC name of (10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide (CID 166621923) is (10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide.
What is the SMILES notation for (10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?
The canonical SMILES for (10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide is CC(C)[C@@H]1NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)NCc2cccc(C#N)c2)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?
The InChIKey is VBTJBBGJILOQIR-OOXLZHEQSA-N. The full InChI is InChI=1S/C32H33N5O6/c1-18(2)28-32(42)35-19(3)29(39)36-26(31(41)34-17-22-6-4-5-21(13-22)16-33)14-20-7-9-23(10-8-20)43-24-11-12-27(38)25(15-24)30(40)37-28/h4-13,15,18-19,26,28,38H,14,17H2,1-3H3,(H,34,41)(H,35,42)(H,36,39)(H,37,40)/t19-,26-,28-/m0/s1.
What are the key properties of (10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?
(10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide has a molecular weight of 583.65 g/mol, XLogP of 2.67, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide is sourced from PubChem (CID 166621923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).