3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid

C19H30N6O8 — CID 164931460

IUPAC3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
SMILESCC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C19H30N6O8/c1-9(2)5-11-19(33)25-12(6-13(20)26)18(32)22-7-14(27)23-10(3-4-16(29)30)17(31)21-8-15(28)24-11/h9-12H,3-8H2,1-2H3,(H2,20,26)(H,21,31)(H,22,32)(H,23,27)(H,24,28)(H,25,33)(H,29,30)/t10-,11-,12-/m0/s1
InChIKeyQSQMWVUCCOVCCL-SRVKXCTJSA-N
MW470.48 g/mol
LogP-3.53
Rot. Bonds7

About 3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid

3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid (PubChem CID 164931460) has the molecular formula C19H30N6O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is 3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
PubChem CID164931460
Molecular FormulaC19H30N6O8
Molecular Weight470.48 g/mol
Exact Mass470.21
IUPAC Name3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
SMILESCC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C19H30N6O8/c1-9(2)5-11-19(33)25-12(6-13(20)26)18(32)22-7-14(27)23-10(3-4-16(29)30)17(31)21-8-15(28)24-11/h9-12H,3-8H2,1-2H3,(H2,20,26)(H,21,31)(H,22,32)(H,23,27)(H,24,28)(H,25,33)(H,29,30)/t10-,11-,12-/m0/s1
InChIKeyQSQMWVUCCOVCCL-SRVKXCTJSA-N
XLogP-3.53
TPSA225.89 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 5-3.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid with MolForge

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Related Compounds

3-[(3S,9S,12S,18S)-9-(3-amino-3-oxopropyl)-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazabicyclo[16.3.0]henicosan-3-yl]propanoic acid
CID 167684221
3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid
CID 171391751
2-[(2S,5S,14S,17S,20S,23S,26S)-20,26-bis(4-aminobutyl)-5,23-bis(3-amino-3-oxopropyl)-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetic acid
CID 16747625
3-[(2S,5S,8S,11S,14S,17S,20S,26S)-5-(4-aminobutyl)-17,26-bis(2-amino-2-oxoethyl)-11,20-bis(3-aminopropyl)-8-[(1R)-1-hydroxyethyl]-3,6,9,12,15,18,21,24,27-nonaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 11457361
3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 10463645
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
3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanamide
CID 57400085
3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid
CID 164931464
3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid
CID 46831370
3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide
CID 102304528
3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid
CID 100941191
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid (CID 164931460) is 3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid is CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O.
What is the InChIKey of 3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid?
The InChIKey is QSQMWVUCCOVCCL-SRVKXCTJSA-N. The full InChI is InChI=1S/C19H30N6O8/c1-9(2)5-11-19(33)25-12(6-13(20)26)18(32)22-7-14(27)23-10(3-4-16(29)30)17(31)21-8-15(28)24-11/h9-12H,3-8H2,1-2H3,(H2,20,26)(H,21,31)(H,22,32)(H,23,27)(H,24,28)(H,25,33)(H,29,30)/t10-,11-,12-/m0/s1.
What are the key properties of 3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid?
3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid has a molecular weight of 470.48 g/mol, XLogP of -3.53, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid is sourced from PubChem (CID 164931460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).