(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

C31H38F3N5O6 — CID 131916964

IUPAC(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
SMILESCC(C)[C@H]1NC(=O)CN(C(=O)Cc2ccc(C(F)(F)F)cc2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C31H38F3N5O6/c1-18(2)26-30(45)36-23(15-20-7-5-4-6-8-20)28(43)38-27(19(3)40)29(44)35-13-14-39(17-24(41)37-26)25(42)16-21-9-11-22(12-10-21)31(32,33)34/h4-12,18-19,23,26-27,40H,13-17H2,1-3H3,(H,35,44)(H,36,45)(H,37,41)(H,38,43)/t19-,23+,26-,27+/m1/s1
InChIKeyIRIVODAJURZCPF-YVPTYCFSSA-N
MW633.67 g/mol
LogP0.94
Rot. Bonds6

About (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

(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 (PubChem CID 131916964) has the molecular formula C31H38F3N5O6 and a molecular weight of 633.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131916964
Molecular FormulaC31H38F3N5O6
Molecular Weight633.67 g/mol
Exact Mass633.28
IUPAC Name(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
SMILESCC(C)[C@H]1NC(=O)CN(C(=O)Cc2ccc(C(F)(F)F)cc2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C31H38F3N5O6/c1-18(2)26-30(45)36-23(15-20-7-5-4-6-8-20)28(43)38-27(19(3)40)29(44)35-13-14-39(17-24(41)37-26)25(42)16-21-9-11-22(12-10-21)31(32,33)34/h4-12,18-19,23,26-27,40H,13-17H2,1-3H3,(H,35,44)(H,36,45)(H,37,41)(H,38,43)/t19-,23+,26-,27+/m1/s1
InChIKeyIRIVODAJURZCPF-YVPTYCFSSA-N
XLogP0.94
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.67
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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]-13-[4-(2-oxopiperidin-1-yl)butanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
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(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
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(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
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(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-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
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(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
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(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
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(3S,6S,9S,12S,15S)-12-benzyl-3,15-bis[(1S)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
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(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[2-(3-hydroxyphenyl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
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(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135090047

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1NC(=O)CN(C(=O)Cc2ccc(C(F)(F)F)cc2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is IRIVODAJURZCPF-YVPTYCFSSA-N. The full InChI is InChI=1S/C31H38F3N5O6/c1-18(2)26-30(45)36-23(15-20-7-5-4-6-8-20)28(43)38-27(19(3)40)29(44)35-13-14-39(17-24(41)37-26)25(42)16-21-9-11-22(12-10-21)31(32,33)34/h4-12,18-19,23,26-27,40H,13-17H2,1-3H3,(H,35,44)(H,36,45)(H,37,41)(H,38,43)/t19-,23+,26-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 633.67 g/mol, XLogP of 0.94, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131916964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).