(7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone

C31H39N5O5 — CID 177446429

IUPAC(7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)c2ccccc2NC1=O
InChIInChI=1S/C31H39N5O5/c1-19(2)17-24-28(38)33-23-14-9-8-13-22(23)30(40)36-16-10-15-25(36)31(41)35(4)26(18-21-11-6-5-7-12-21)29(39)32-20(3)27(37)34-24/h5-9,11-14,19-20,24-26H,10,15-18H2,1-4H3,(H,32,39)(H,33,38)(H,34,37)/t20-,24+,25+,26-/m1/s1
InChIKeyZAOLUKZYYZGPOH-IFKAHUTRSA-N
MW561.68 g/mol
LogP2.35
Rot. Bonds4

About (7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone

(7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone (PubChem CID 177446429) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is (7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone.

Molecular Properties

Compound Name(7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone
PubChem CID177446429
Molecular FormulaC31H39N5O5
Molecular Weight561.68 g/mol
Exact Mass561.30
IUPAC Name(7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)c2ccccc2NC1=O
InChIInChI=1S/C31H39N5O5/c1-19(2)17-24-28(38)33-23-14-9-8-13-22(23)30(40)36-16-10-15-25(36)31(41)35(4)26(18-21-11-6-5-7-12-21)29(39)32-20(3)27(37)34-24/h5-9,11-14,19-20,24-26H,10,15-18H2,1-4H3,(H,32,39)(H,33,38)(H,34,37)/t20-,24+,25+,26-/m1/s1
InChIKeyZAOLUKZYYZGPOH-IFKAHUTRSA-N
XLogP2.35
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone with MolForge

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Related Compounds

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(3S,6S,9S,12S,15S,18S,21S,24S)-21-benzyl-7,13,16,18,22-pentamethyl-6,12-bis(2-methylpropyl)-3,9,15-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
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(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
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(3S,6R,12R,15R,18R)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
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(3S,6R,9S,12S,15S,21S)-3,9-dibenzyl-12-(hydroxymethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
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Frequently Asked Questions

What is the IUPAC name of (7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone?
The IUPAC name of (7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone (CID 177446429) is (7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone.
What is the SMILES notation for (7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone?
The canonical SMILES for (7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone is CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)c2ccccc2NC1=O.
What is the InChIKey of (7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone?
The InChIKey is ZAOLUKZYYZGPOH-IFKAHUTRSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-19(2)17-24-28(38)33-23-14-9-8-13-22(23)30(40)36-16-10-15-25(36)31(41)35(4)26(18-21-11-6-5-7-12-21)29(39)32-20(3)27(37)34-24/h5-9,11-14,19-20,24-26H,10,15-18H2,1-4H3,(H,32,39)(H,33,38)(H,34,37)/t20-,24+,25+,26-/m1/s1.
What are the key properties of (7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone?
(7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone has a molecular weight of 561.68 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone is sourced from PubChem (CID 177446429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).