2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid

C31H45N5O8 — CID 159718383

IUPAC2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)CC1=O
InChIInChI=1S/C31H45N5O8/c1-18(2)14-22-25(38)16-21(17-26(39)40)28(41)35-27(19(3)37)31(44)32-11-13-36-12-7-10-24(36)30(43)34-23(29(42)33-22)15-20-8-5-4-6-9-20/h4-6,8-9,18-19,21-24,27,37H,7,10-17H2,1-3H3,(H,32,44)(H,33,42)(H,34,43)(H,35,41)(H,39,40)/t19-,21+,22+,23+,24+,27+/m1/s1
InChIKeyRQUKNRPEFPFQLD-DABAKLNCSA-N
MW615.73 g/mol
LogP-0.25
Rot. Bonds7

About 2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid

2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid (PubChem CID 159718383) has the molecular formula C31H45N5O8 and a molecular weight of 615.73 g/mol. Its IUPAC name is 2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
PubChem CID159718383
Molecular FormulaC31H45N5O8
Molecular Weight615.73 g/mol
Exact Mass615.33
IUPAC Name2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)CC1=O
InChIInChI=1S/C31H45N5O8/c1-18(2)14-22-25(38)16-21(17-26(39)40)28(41)35-27(19(3)37)31(44)32-11-13-36-12-7-10-24(36)30(43)34-23(29(42)33-22)15-20-8-5-4-6-9-20/h4-6,8-9,18-19,21-24,27,37H,7,10-17H2,1-3H3,(H,32,44)(H,33,42)(H,34,43)(H,35,41)(H,39,40)/t19-,21+,22+,23+,24+,27+/m1/s1
InChIKeyRQUKNRPEFPFQLD-DABAKLNCSA-N
XLogP-0.25
TPSA194.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.73
LogP ≤ 5-0.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid with MolForge

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Related Compounds

2-[(3S,6S,9S,12S,15S,18R)-15-benzyl-3-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 10190174
2-[(2S,3S,6S,9S,12S,15S,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 147366523
2-[(2R,3S,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 148959210
2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 148959211
(3S,6S,9S,12S,15R,18S,21S)-21-amino-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 102453269
3-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-benzyl-17,20-bis(2-carboxyethyl)-14-(carboxymethyl)-23-[(1R)-1-hydroxyethyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 177376395
(15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 71164755
(3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone
CID 162990170
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
2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
CID 10417701
(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,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

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid?
The IUPAC name of 2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid (CID 159718383) is 2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid.
What is the SMILES notation for 2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid?
The canonical SMILES for 2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)CC1=O.
What is the InChIKey of 2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid?
The InChIKey is RQUKNRPEFPFQLD-DABAKLNCSA-N. The full InChI is InChI=1S/C31H45N5O8/c1-18(2)14-22-25(38)16-21(17-26(39)40)28(41)35-27(19(3)37)31(44)32-11-13-36-12-7-10-24(36)30(43)34-23(29(42)33-22)15-20-8-5-4-6-9-20/h4-6,8-9,18-19,21-24,27,37H,7,10-17H2,1-3H3,(H,32,44)(H,33,42)(H,34,43)(H,35,41)(H,39,40)/t19-,21+,22+,23+,24+,27+/m1/s1.
What are the key properties of 2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid?
2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid has a molecular weight of 615.73 g/mol, XLogP of -0.25, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid is sourced from PubChem (CID 159718383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).