(2S)-2-[[1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid

C28H29FN6O10 — CID 155357368

IUPAC(2S)-2-[[1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NC(Cc1ccc(NC(=O)c2cc(C(=O)O)cc(-n3cc(CCCF)nn3)c2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C28H29FN6O10/c29-9-1-2-19-14-35(34-33-19)20-12-16(11-17(13-20)25(39)40)24(38)30-18-5-3-15(4-6-18)10-22(27(43)44)32-28(45)31-21(26(41)42)7-8-23(36)37/h3-6,11-14,21-22H,1-2,7-10H2,(H,30,38)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,31,32,45)/t21-,22?/m0/s1
InChIKeyFSLUBFSMTPEHRI-HMTLIYDFSA-N
MW628.57 g/mol
LogP1.73
Rot. Bonds16

About (2S)-2-[[1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 155357368) has the molecular formula C28H29FN6O10 and a molecular weight of 628.57 g/mol. Its IUPAC name is (2S)-2-[[1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
PubChem CID155357368
Molecular FormulaC28H29FN6O10
Molecular Weight628.57 g/mol
Exact Mass628.19
IUPAC Name(2S)-2-[[1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NC(Cc1ccc(NC(=O)c2cc(C(=O)O)cc(-n3cc(CCCF)nn3)c2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C28H29FN6O10/c29-9-1-2-19-14-35(34-33-19)20-12-16(11-17(13-20)25(39)40)24(38)30-18-5-3-15(4-6-18)10-22(27(43)44)32-28(45)31-21(26(41)42)7-8-23(36)37/h3-6,11-14,21-22H,1-2,7-10H2,(H,30,38)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,31,32,45)/t21-,22?/m0/s1
InChIKeyFSLUBFSMTPEHRI-HMTLIYDFSA-N
XLogP1.73
TPSA250.14 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.57
LogP ≤ 51.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid (CID 155357368) is (2S)-2-[[1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NC(Cc1ccc(NC(=O)c2cc(C(=O)O)cc(-n3cc(CCCF)nn3)c2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The InChIKey is FSLUBFSMTPEHRI-HMTLIYDFSA-N. The full InChI is InChI=1S/C28H29FN6O10/c29-9-1-2-19-14-35(34-33-19)20-12-16(11-17(13-20)25(39)40)24(38)30-18-5-3-15(4-6-18)10-22(27(43)44)32-28(45)31-21(26(41)42)7-8-23(36)37/h3-6,11-14,21-22H,1-2,7-10H2,(H,30,38)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,31,32,45)/t21-,22?/m0/s1.
What are the key properties of (2S)-2-[[1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 628.57 g/mol, XLogP of 1.73, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155357368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).