2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid

C24H36N4O8 — CID 165002059

IUPAC2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)CC1=O
InChIInChI=1S/C24H36N4O8/c1-12(2)19-17(30)10-14(11-18(31)32)21(33)26-20(13(3)29)24(36)28-9-5-7-16(28)23(35)27-8-4-6-15(27)22(34)25-19/h12-16,19-20,29H,4-11H2,1-3H3,(H,25,34)(H,26,33)(H,31,32)/t13-,14+,15+,16+,19+,20+/m1/s1
InChIKeyUGHZGMZNTPGKOZ-NIDXHAAISA-N
MW508.57 g/mol
LogP-0.96
Rot. Bonds4

About 2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid

2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid (PubChem CID 165002059) has the molecular formula C24H36N4O8 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid
PubChem CID165002059
Molecular FormulaC24H36N4O8
Molecular Weight508.57 g/mol
Exact Mass508.25
IUPAC Name2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)CC1=O
InChIInChI=1S/C24H36N4O8/c1-12(2)19-17(30)10-14(11-18(31)32)21(33)26-20(13(3)29)24(36)28-9-5-7-16(28)23(35)27-8-4-6-15(27)22(34)25-19/h12-16,19-20,29H,4-11H2,1-3H3,(H,25,34)(H,26,33)(H,31,32)/t13-,14+,15+,16+,19+,20+/m1/s1
InChIKeyUGHZGMZNTPGKOZ-NIDXHAAISA-N
XLogP-0.96
TPSA173.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid with MolForge

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Related Compounds

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CID 23426982
(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone
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(3S,9S,12S,15S)-9,12-bis[(2S)-butan-2-yl]-1,7,10,13-tetrazatricyclo[13.3.0.03,7]octadecane-2,8,11,14-tetrone
CID 163017124
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
2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid
CID 131955142
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
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-[2,8,11,14,17,20,23-heptaoxo-21-phenyl-12,15,18-tri(propan-2-yl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-9-yl]acetamide
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3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid
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2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide
CID 162964167
(3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-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
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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
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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid?
The IUPAC name of 2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid (CID 165002059) is 2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid.
What is the SMILES notation for 2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid?
The canonical SMILES for 2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid is CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)CC1=O.
What is the InChIKey of 2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid?
The InChIKey is UGHZGMZNTPGKOZ-NIDXHAAISA-N. The full InChI is InChI=1S/C24H36N4O8/c1-12(2)19-17(30)10-14(11-18(31)32)21(33)26-20(13(3)29)24(36)28-9-5-7-16(28)23(35)27-8-4-6-15(27)22(34)25-19/h12-16,19-20,29H,4-11H2,1-3H3,(H,25,34)(H,26,33)(H,31,32)/t13-,14+,15+,16+,19+,20+/m1/s1.
What are the key properties of 2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid?
2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid has a molecular weight of 508.57 g/mol, XLogP of -0.96, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid is sourced from PubChem (CID 165002059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).