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

C26H40N6O9 — CID 167684221

IUPAC3-[(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
SMILESCC(C)C[C@@H]1NC(=O)CCC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C26H40N6O9/c1-14(2)12-17-25(40)31-15(5-8-20(27)34)24(39)28-13-22(36)29-16(6-10-23(37)38)26(41)32-11-3-4-18(32)19(33)7-9-21(35)30-17/h14-18H,3-13H2,1-2H3,(H2,27,34)(H,28,39)(H,29,36)(H,30,35)(H,31,40)(H,37,38)/t15-,16-,17-,18-/m0/s1
InChIKeyVZEYUDORUAIQGM-XSLAGTTESA-N
MW580.64 g/mol
LogP-1.91
Rot. Bonds8

About 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

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 (PubChem CID 167684221) has the molecular formula C26H40N6O9 and a molecular weight of 580.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID167684221
Molecular FormulaC26H40N6O9
Molecular Weight580.64 g/mol
Exact Mass580.29
IUPAC Name3-[(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
SMILESCC(C)C[C@@H]1NC(=O)CCC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C26H40N6O9/c1-14(2)12-17-25(40)31-15(5-8-20(27)34)24(39)28-13-22(36)29-16(6-10-23(37)38)26(41)32-11-3-4-18(32)19(33)7-9-21(35)30-17/h14-18H,3-13H2,1-2H3,(H2,27,34)(H,28,39)(H,29,36)(H,30,35)(H,31,40)(H,37,38)/t15-,16-,17-,18-/m0/s1
InChIKeyVZEYUDORUAIQGM-XSLAGTTESA-N
XLogP-1.91
TPSA234.17 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 5-1.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@@H]1NC(=O)CCC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O.
What is the InChIKey of 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?
The InChIKey is VZEYUDORUAIQGM-XSLAGTTESA-N. The full InChI is InChI=1S/C26H40N6O9/c1-14(2)12-17-25(40)31-15(5-8-20(27)34)24(39)28-13-22(36)29-16(6-10-23(37)38)26(41)32-11-3-4-18(32)19(33)7-9-21(35)30-17/h14-18H,3-13H2,1-2H3,(H2,27,34)(H,28,39)(H,29,36)(H,30,35)(H,31,40)(H,37,38)/t15-,16-,17-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 580.64 g/mol, XLogP of -1.91, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167684221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).