(2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid

C32H42FN7O9 — CID 135189279

IUPAC(2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
SMILESC=C(NCCCC[C@@H](C(=O)O)N1C(=O)N([C@@H](CCC(=O)O)C(=O)O)C(=O)C(CC)(CC)C1=O)Nc1ccc(-n2cc(CCCF)nn2)cc1
InChIInChI=1S/C32H42FN7O9/c1-4-32(5-2)29(47)39(31(49)40(30(32)48)25(28(45)46)15-16-26(41)42)24(27(43)44)10-6-7-18-34-20(3)35-21-11-13-23(14-12-21)38-19-22(36-37-38)9-8-17-33/h11-14,19,24-25,34-35H,3-10,15-18H2,1-2H3,(H,41,42)(H,43,44)(H,45,46)/t24-,25-/m0/s1
InChIKeyXAXKPRNPGBZYHV-DQEYMECFSA-N
MW687.73 g/mol
LogP3.18
Rot. Bonds21

About (2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid

(2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid (PubChem CID 135189279) has the molecular formula C32H42FN7O9 and a molecular weight of 687.73 g/mol. Its IUPAC name is (2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
PubChem CID135189279
Molecular FormulaC32H42FN7O9
Molecular Weight687.73 g/mol
Exact Mass687.30
IUPAC Name(2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
SMILESC=C(NCCCC[C@@H](C(=O)O)N1C(=O)N([C@@H](CCC(=O)O)C(=O)O)C(=O)C(CC)(CC)C1=O)Nc1ccc(-n2cc(CCCF)nn2)cc1
InChIInChI=1S/C32H42FN7O9/c1-4-32(5-2)29(47)39(31(49)40(30(32)48)25(28(45)46)15-16-26(41)42)24(27(43)44)10-6-7-18-34-20(3)35-21-11-13-23(14-12-21)38-19-22(36-37-38)9-8-17-33/h11-14,19,24-25,34-35H,3-10,15-18H2,1-2H3,(H,41,42)(H,43,44)(H,45,46)/t24-,25-/m0/s1
InChIKeyXAXKPRNPGBZYHV-DQEYMECFSA-N
XLogP3.18
TPSA224.36 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.73
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?
The IUPAC name of (2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid (CID 135189279) is (2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?
The canonical SMILES for (2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid is C=C(NCCCC[C@@H](C(=O)O)N1C(=O)N([C@@H](CCC(=O)O)C(=O)O)C(=O)C(CC)(CC)C1=O)Nc1ccc(-n2cc(CCCF)nn2)cc1.
What is the InChIKey of (2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?
The InChIKey is XAXKPRNPGBZYHV-DQEYMECFSA-N. The full InChI is InChI=1S/C32H42FN7O9/c1-4-32(5-2)29(47)39(31(49)40(30(32)48)25(28(45)46)15-16-26(41)42)24(27(43)44)10-6-7-18-34-20(3)35-21-11-13-23(14-12-21)38-19-22(36-37-38)9-8-17-33/h11-14,19,24-25,34-35H,3-10,15-18H2,1-2H3,(H,41,42)(H,43,44)(H,45,46)/t24-,25-/m0/s1.
What are the key properties of (2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?
(2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid has a molecular weight of 687.73 g/mol, XLogP of 3.18, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(1S)-1-carboxy-5-[1-[4-[4-(3-fluoropropyl)triazol-1-yl]anilino]ethenylamino]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid is sourced from PubChem (CID 135189279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).