3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid

C23H37N5O7 — CID 139586054

IUPAC3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C23H37N5O7/c1-5-13(4)19-23(35)26-18(12(2)3)22(34)25-14(8-9-17(30)31)20(32)24-11-16(29)28-10-6-7-15(28)21(33)27-19/h12-15,18-19H,5-11H2,1-4H3,(H,24,32)(H,25,34)(H,26,35)(H,27,33)(H,30,31)/t13-,14-,15+,18-,19-/m0/s1
InChIKeyNHLYJUNAHYNGSL-MXJLVENISA-N
MW495.58 g/mol
LogP-0.87
Rot. Bonds6

About 3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid

3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid (PubChem CID 139586054) has the molecular formula C23H37N5O7 and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid
PubChem CID139586054
Molecular FormulaC23H37N5O7
Molecular Weight495.58 g/mol
Exact Mass495.27
IUPAC Name3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C23H37N5O7/c1-5-13(4)19-23(35)26-18(12(2)3)22(34)25-14(8-9-17(30)31)20(32)24-11-16(29)28-10-6-7-15(28)21(33)27-19/h12-15,18-19H,5-11H2,1-4H3,(H,24,32)(H,25,34)(H,26,35)(H,27,33)(H,30,31)/t13-,14-,15+,18-,19-/m0/s1
InChIKeyNHLYJUNAHYNGSL-MXJLVENISA-N
XLogP-0.87
TPSA174.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid?
The IUPAC name of 3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid (CID 139586054) is 3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid.
What is the SMILES notation for 3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid?
The canonical SMILES for 3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of 3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid?
The InChIKey is NHLYJUNAHYNGSL-MXJLVENISA-N. The full InChI is InChI=1S/C23H37N5O7/c1-5-13(4)19-23(35)26-18(12(2)3)22(34)25-14(8-9-17(30)31)20(32)24-11-16(29)28-10-6-7-15(28)21(33)27-19/h12-15,18-19H,5-11H2,1-4H3,(H,24,32)(H,25,34)(H,26,35)(H,27,33)(H,30,31)/t13-,14-,15+,18-,19-/m0/s1.
What are the key properties of 3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid?
3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid has a molecular weight of 495.58 g/mol, XLogP of -0.87, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propanoic acid is sourced from PubChem (CID 139586054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).