(15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone

C32H44N6O6 — CID 177445405

IUPAC(15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone
SMILESCC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)[C@H](C)NCCCNC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C32H44N6O6/c1-20(2)16-25-31(43)38-26(18-23-10-12-24(39)13-11-23)30(42)35-19-28(40)34-15-7-14-33-21(3)29(41)36-27(32(44)37-25)17-22-8-5-4-6-9-22/h4-6,8-13,20-21,25-27,33,39H,7,14-19H2,1-3H3,(H,34,40)(H,35,42)(H,36,41)(H,37,44)(H,38,43)/t21-,25?,26?,27?/m0/s1
InChIKeyNTLDUDLWIAWVDH-NMZQXGDBSA-N
MW608.74 g/mol
LogP0.29
Rot. Bonds6

About (15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone

(15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone (PubChem CID 177445405) has the molecular formula C32H44N6O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is (15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone
PubChem CID177445405
Molecular FormulaC32H44N6O6
Molecular Weight608.74 g/mol
Exact Mass608.33
IUPAC Name(15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone
SMILESCC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)[C@H](C)NCCCNC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C32H44N6O6/c1-20(2)16-25-31(43)38-26(18-23-10-12-24(39)13-11-23)30(42)35-19-28(40)34-15-7-14-33-21(3)29(41)36-27(32(44)37-25)17-22-8-5-4-6-9-22/h4-6,8-13,20-21,25-27,33,39H,7,14-19H2,1-3H3,(H,34,40)(H,35,42)(H,36,41)(H,37,44)(H,38,43)/t21-,25?,26?,27?/m0/s1
InChIKeyNTLDUDLWIAWVDH-NMZQXGDBSA-N
XLogP0.29
TPSA177.76 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 50.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone with MolForge

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Related Compounds

(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
CID 162911373
(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853681
2-[(2S,5S,11S,14S,17S,20S,23S,26S)-17-(2-amino-2-oxoethyl)-23-benzyl-20-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-26-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetic acid
CID 102159748
(2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide
CID 73350251
(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
CID 24778037
2-[17-benzyl-8-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 162972929
(3S,6S,9S,12S,18S,21S)-3-[(4-hydroxyphenyl)methyl]-6,9,12,18-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 10628986
15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 163114463
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
(3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 162999804
(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
CID 163101415
(6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone
CID 11505880

Frequently Asked Questions

What is the IUPAC name of (15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone?
The IUPAC name of (15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone (CID 177445405) is (15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone?
The canonical SMILES for (15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone is CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)[C@H](C)NCCCNC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of (15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone?
The InChIKey is NTLDUDLWIAWVDH-NMZQXGDBSA-N. The full InChI is InChI=1S/C32H44N6O6/c1-20(2)16-25-31(43)38-26(18-23-10-12-24(39)13-11-23)30(42)35-19-28(40)34-15-7-14-33-21(3)29(41)36-27(32(44)37-25)17-22-8-5-4-6-9-22/h4-6,8-13,20-21,25-27,33,39H,7,14-19H2,1-3H3,(H,34,40)(H,35,42)(H,36,41)(H,37,44)(H,38,43)/t21-,25?,26?,27?/m0/s1.
What are the key properties of (15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone?
(15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone has a molecular weight of 608.74 g/mol, XLogP of 0.29, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 177445405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).