2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid

C26H42N6O8 — CID 10940750

IUPAC2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C26H42N6O8/c1-12(2)10-16-22(36)30-17(11-19(33)34)23(37)31-20(13(3)4)25(39)28-15(6)26(40)32-9-7-8-18(32)24(38)27-14(5)21(35)29-16/h12-18,20H,7-11H2,1-6H3,(H,27,38)(H,28,39)(H,29,35)(H,30,36)(H,31,37)(H,33,34)/t14-,15-,16-,17-,18+,20-/m0/s1
InChIKeyHDPYVKAVRJITDP-IHEFFSNCSA-N
MW566.66 g/mol
LogP-1.37
Rot. Bonds5

About 2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid

2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid (PubChem CID 10940750) has the molecular formula C26H42N6O8 and a molecular weight of 566.66 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid
PubChem CID10940750
Molecular FormulaC26H42N6O8
Molecular Weight566.66 g/mol
Exact Mass566.31
IUPAC Name2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C26H42N6O8/c1-12(2)10-16-22(36)30-17(11-19(33)34)23(37)31-20(13(3)4)25(39)28-15(6)26(40)32-9-7-8-18(32)24(38)27-14(5)21(35)29-16/h12-18,20H,7-11H2,1-6H3,(H,27,38)(H,28,39)(H,29,35)(H,30,36)(H,31,37)(H,33,34)/t14-,15-,16-,17-,18+,20-/m0/s1
InChIKeyHDPYVKAVRJITDP-IHEFFSNCSA-N
XLogP-1.37
TPSA203.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 5-1.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid with MolForge

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Related Compounds

2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid
CID 10144539
(3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
CID 101219153
2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide
CID 163065289
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
3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal
CID 102287187
2-[(3S,6S,9S,12S,15S,18S,21S)-6-benzyl-9-(hydroxymethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]acetamide
CID 101289731
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404
(3S,6S,12S,15S,18S)-12-butan-2-yl-15-(2-methylpropyl)-3-propan-2-yl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 14160067
3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid
CID 131955140
(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
9,27-bis(3-aminopropyl)-3,21-bis(hydroxymethyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 53463744
(1S,7S,10S,13S,19S,22S,25S,28S)-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-25,28-bis(2-methylpropyl)-3,9,12,15,21,24,27,30-octazatetracyclo[28.3.0.03,7.015,19]tritriacontane-2,8,11,14,20,23,26,29-octone
CID 102476189

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid (CID 10940750) is 2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O.
What is the InChIKey of 2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid?
The InChIKey is HDPYVKAVRJITDP-IHEFFSNCSA-N. The full InChI is InChI=1S/C26H42N6O8/c1-12(2)10-16-22(36)30-17(11-19(33)34)23(37)31-20(13(3)4)25(39)28-15(6)26(40)32-9-7-8-18(32)24(38)27-14(5)21(35)29-16/h12-18,20H,7-11H2,1-6H3,(H,27,38)(H,28,39)(H,29,35)(H,30,36)(H,31,37)(H,33,34)/t14-,15-,16-,17-,18+,20-/m0/s1.
What are the key properties of 2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid?
2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid has a molecular weight of 566.66 g/mol, XLogP of -1.37, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid is sourced from PubChem (CID 10940750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).