(3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone

C24H33N5O6 — CID 163096507

IUPAC(3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
SMILESCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C24H33N5O6/c1-3-16-21(32)28-18(13-30)22(33)27-17(15-8-5-4-6-9-15)12-20(31)25-14(2)24(35)29-11-7-10-19(29)23(34)26-16/h4-6,8-9,14,16-19,30H,3,7,10-13H2,1-2H3,(H,25,31)(H,26,34)(H,27,33)(H,28,32)/t14-,16-,17+,18-,19-/m0/s1
InChIKeyKPYCXFJWFIIGOV-UJCHZGTJSA-N
MW487.56 g/mol
LogP-0.88
Rot. Bonds3

About (3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone

(3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone (PubChem CID 163096507) has the molecular formula C24H33N5O6 and a molecular weight of 487.56 g/mol. Its IUPAC name is (3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone.

Molecular Properties

Compound Name(3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
PubChem CID163096507
Molecular FormulaC24H33N5O6
Molecular Weight487.56 g/mol
Exact Mass487.24
IUPAC Name(3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
SMILESCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C24H33N5O6/c1-3-16-21(32)28-18(13-30)22(33)27-17(15-8-5-4-6-9-15)12-20(31)25-14(2)24(35)29-11-7-10-19(29)23(34)26-16/h4-6,8-9,14,16-19,30H,3,7,10-13H2,1-2H3,(H,25,31)(H,26,34)(H,27,33)(H,28,32)/t14-,16-,17+,18-,19-/m0/s1
InChIKeyKPYCXFJWFIIGOV-UJCHZGTJSA-N
XLogP-0.88
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone with MolForge

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Related Compounds

(3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone
CID 163086869
(3S,7R,10S,13S,16R,17R,18R)-17,18-dibromo-13-ethyl-3-(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
CID 10556440
(3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
CID 15236158
(4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone
CID 163071626
(3S,7R,10S,13R,16R,17S,18R)-17,18-dichloro-3-ethyl-13-(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
CID 154792771
(3S,7R,10S,13R,16R,17S,18R)-17,18-dichloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
CID 171921149
(3S,9S,12S,15S,18S,21S,24S)-12,21-dibenzyl-15,18-bis(hydroxymethyl)-9-(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone
CID 163103614
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 25058996
(3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 131896652
(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
CID 162933338
6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone
CID 160635542

Frequently Asked Questions

What is the IUPAC name of (3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?
The IUPAC name of (3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone (CID 163096507) is (3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone.
What is the SMILES notation for (3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?
The canonical SMILES for (3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone is CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O.
What is the InChIKey of (3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?
The InChIKey is KPYCXFJWFIIGOV-UJCHZGTJSA-N. The full InChI is InChI=1S/C24H33N5O6/c1-3-16-21(32)28-18(13-30)22(33)27-17(15-8-5-4-6-9-15)12-20(31)25-14(2)24(35)29-11-7-10-19(29)23(34)26-16/h4-6,8-9,14,16-19,30H,3,7,10-13H2,1-2H3,(H,25,31)(H,26,34)(H,27,33)(H,28,32)/t14-,16-,17+,18-,19-/m0/s1.
What are the key properties of (3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?
(3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone has a molecular weight of 487.56 g/mol, XLogP of -0.88, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone is sourced from PubChem (CID 163096507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).