(2S)-2-[[(1S)-1-carboxy-2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid

C24H31FN6O8 — CID 71275651

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)CCCn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C24H31FN6O8/c25-11-1-3-17-14-31(30-29-17)12-2-4-20(32)26-16-7-5-15(6-8-16)13-19(23(37)38)28-24(39)27-18(22(35)36)9-10-21(33)34/h5-8,14,18-19H,1-4,9-13H2,(H,26,32)(H,33,34)(H,35,36)(H,37,38)(H2,27,28,39)/t18-,19-/m0/s1
InChIKeyOMJMYEMMWRXQTE-OALUTQOASA-N
MW550.54 g/mol
LogP1.21
Rot. Bonds17

About (2S)-2-[[(1S)-1-carboxy-2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 71275651) has the molecular formula C24H31FN6O8 and a molecular weight of 550.54 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid
PubChem CID71275651
Molecular FormulaC24H31FN6O8
Molecular Weight550.54 g/mol
Exact Mass550.22
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)CCCn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C24H31FN6O8/c25-11-1-3-17-14-31(30-29-17)12-2-4-20(32)26-16-7-5-15(6-8-16)13-19(23(37)38)28-24(39)27-18(22(35)36)9-10-21(33)34/h5-8,14,18-19H,1-4,9-13H2,(H,26,32)(H,33,34)(H,35,36)(H,37,38)(H2,27,28,39)/t18-,19-/m0/s1
InChIKeyOMJMYEMMWRXQTE-OALUTQOASA-N
XLogP1.21
TPSA212.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 51.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid (CID 71275651) is (2S)-2-[[(1S)-1-carboxy-2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)CCCn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The InChIKey is OMJMYEMMWRXQTE-OALUTQOASA-N. The full InChI is InChI=1S/C24H31FN6O8/c25-11-1-3-17-14-31(30-29-17)12-2-4-20(32)26-16-7-5-15(6-8-16)13-19(23(37)38)28-24(39)27-18(22(35)36)9-10-21(33)34/h5-8,14,18-19H,1-4,9-13H2,(H,26,32)(H,33,34)(H,35,36)(H,37,38)(H2,27,28,39)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 550.54 g/mol, XLogP of 1.21, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 71275651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).