(3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

C29H42N6O7 — CID 131895019

IUPAC(3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
SMILESCC(C)[C@H]1NC(=O)CN(C(=O)C2(C)CC2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C29H42N6O7/c1-17(2)23-27(41)31-18(3)24(38)33-21(16-36)26(40)32-20(14-19-8-6-5-7-9-19)25(39)30-12-13-35(15-22(37)34-23)28(42)29(4)10-11-29/h5-9,17-18,20-21,23,36H,10-16H2,1-4H3,(H,30,39)(H,31,41)(H,32,40)(H,33,38)(H,34,37)/t18-,20+,21-,23+/m0/s1
InChIKeyCFOKYSTXQPIEET-DEXHYYOUSA-N
MW586.69 g/mol
LogP-1.40
Rot. Bonds5

About (3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

(3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (PubChem CID 131895019) has the molecular formula C29H42N6O7 and a molecular weight of 586.69 g/mol. Its IUPAC name is (3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
PubChem CID131895019
Molecular FormulaC29H42N6O7
Molecular Weight586.69 g/mol
Exact Mass586.31
IUPAC Name(3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
SMILESCC(C)[C@H]1NC(=O)CN(C(=O)C2(C)CC2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C29H42N6O7/c1-17(2)23-27(41)31-18(3)24(38)33-21(16-36)26(40)32-20(14-19-8-6-5-7-9-19)25(39)30-12-13-35(15-22(37)34-23)28(42)29(4)10-11-29/h5-9,17-18,20-21,23,36H,10-16H2,1-4H3,(H,30,39)(H,31,41)(H,32,40)(H,33,38)(H,34,37)/t18-,20+,21-,23+/m0/s1
InChIKeyCFOKYSTXQPIEET-DEXHYYOUSA-N
XLogP-1.40
TPSA186.04 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 5-1.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,6S,9S,12R)-16-[2-(benzotriazol-2-yl)acetyl]-3-benzyl-6-(hydroxymethyl)-9-methyl-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 131938055
(3R,6S,9S,12R)-3-benzyl-16-[2-(2,4-difluorophenyl)acetyl]-6-(hydroxymethyl)-9-methyl-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 131935706
(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131944023
(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131916964
(3R,6S,9R,12S,15R,18R)-12-benzyl-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 636495
(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131893297
(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[4-(2-oxopiperidin-1-yl)butanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131890803
(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135096211
6-[(5R,8R,11R,12S)-8-benzyl-5,12-dimethyl-3,6,9,13-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclotridec-11-yl]hex-4-enoic acid
CID 171319123
(3S,6S,9S,15R)-15-benzyl-13-(3-hydroxypropanoyl)-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135114928
(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 125038884
(3R,6R,15R,18R)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163325235

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?
The IUPAC name of (3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (CID 131895019) is (3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is CC(C)[C@H]1NC(=O)CN(C(=O)C2(C)CC2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?
The InChIKey is CFOKYSTXQPIEET-DEXHYYOUSA-N. The full InChI is InChI=1S/C29H42N6O7/c1-17(2)23-27(41)31-18(3)24(38)33-21(16-36)26(40)32-20(14-19-8-6-5-7-9-19)25(39)30-12-13-35(15-22(37)34-23)28(42)29(4)10-11-29/h5-9,17-18,20-21,23,36H,10-16H2,1-4H3,(H,30,39)(H,31,41)(H,32,40)(H,33,38)(H,34,37)/t18-,20+,21-,23+/m0/s1.
What are the key properties of (3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?
(3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone has a molecular weight of 586.69 g/mol, XLogP of -1.40, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 131895019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).