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

C30H37FN6O10 — CID 122631252

IUPAC(2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N1C(=O)CC(=O)N(C(CCCCNC(=O)CCCc2ccc(-n3cc(CCCF)nn3)cc2)C(=O)O)C1=O
InChIInChI=1S/C30H37FN6O10/c31-15-4-6-20-18-35(34-33-20)21-11-9-19(10-12-21)5-3-8-24(38)32-16-2-1-7-22(28(43)44)36-25(39)17-26(40)37(30(36)47)23(29(45)46)13-14-27(41)42/h9-12,18,22-23H,1-8,13-17H2,(H,32,38)(H,41,42)(H,43,44)(H,45,46)/t22?,23-/m0/s1
InChIKeyIYVYQORKQJUKBJ-WCSIJFPASA-N
MW660.66 g/mol
LogP1.73
Rot. Bonds20

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

(2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid (PubChem CID 122631252) has the molecular formula C30H37FN6O10 and a molecular weight of 660.66 g/mol. Its IUPAC name is (2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
PubChem CID122631252
Molecular FormulaC30H37FN6O10
Molecular Weight660.66 g/mol
Exact Mass660.26
IUPAC Name(2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N1C(=O)CC(=O)N(C(CCCCNC(=O)CCCc2ccc(-n3cc(CCCF)nn3)cc2)C(=O)O)C1=O
InChIInChI=1S/C30H37FN6O10/c31-15-4-6-20-18-35(34-33-20)21-11-9-19(10-12-21)5-3-8-24(38)32-16-2-1-7-22(28(43)44)36-25(39)17-26(40)37(30(36)47)23(29(45)46)13-14-27(41)42/h9-12,18,22-23H,1-8,13-17H2,(H,32,38)(H,41,42)(H,43,44)(H,45,46)/t22?,23-/m0/s1
InChIKeyIYVYQORKQJUKBJ-WCSIJFPASA-N
XLogP1.73
TPSA229.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.66
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?
The IUPAC name of (2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid (CID 122631252) is (2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?
The canonical SMILES for (2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid is O=C(O)CC[C@@H](C(=O)O)N1C(=O)CC(=O)N(C(CCCCNC(=O)CCCc2ccc(-n3cc(CCCF)nn3)cc2)C(=O)O)C1=O.
What is the InChIKey of (2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?
The InChIKey is IYVYQORKQJUKBJ-WCSIJFPASA-N. The full InChI is InChI=1S/C30H37FN6O10/c31-15-4-6-20-18-35(34-33-20)21-11-9-19(10-12-21)5-3-8-24(38)32-16-2-1-7-22(28(43)44)36-25(39)17-26(40)37(30(36)47)23(29(45)46)13-14-27(41)42/h9-12,18,22-23H,1-8,13-17H2,(H,32,38)(H,41,42)(H,43,44)(H,45,46)/t22?,23-/m0/s1.
What are the key properties of (2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?
(2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid has a molecular weight of 660.66 g/mol, XLogP of 1.73, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid is sourced from PubChem (CID 122631252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).