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

C27H35FN8O9 — CID 71272759

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[4-[[4-[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]piperazine-1-carbonyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)N2CCN(C(=O)Cn3cc(CCCF)nn3)CC2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C27H35FN8O9/c28-9-1-2-19-15-36(33-32-19)16-22(37)34-10-12-35(13-11-34)27(45)29-18-5-3-17(4-6-18)14-21(25(42)43)31-26(44)30-20(24(40)41)7-8-23(38)39/h3-6,15,20-21H,1-2,7-14,16H2,(H,29,45)(H,38,39)(H,40,41)(H,42,43)(H2,30,31,44)/t20-,21-/m0/s1
InChIKeySSXKMUKMBFRGDD-SFTDATJTSA-N
MW634.62 g/mol
LogP0.17
Rot. Bonds15

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

(2S)-2-[[(1S)-1-carboxy-2-[4-[[4-[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]piperazine-1-carbonyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 71272759) has the molecular formula C27H35FN8O9 and a molecular weight of 634.62 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[4-[[4-[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]piperazine-1-carbonyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[4-[[4-[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]piperazine-1-carbonyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
PubChem CID71272759
Molecular FormulaC27H35FN8O9
Molecular Weight634.62 g/mol
Exact Mass634.25
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[4-[[4-[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]piperazine-1-carbonyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)N2CCN(C(=O)Cn3cc(CCCF)nn3)CC2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C27H35FN8O9/c28-9-1-2-19-15-36(33-32-19)16-22(37)34-10-12-35(13-11-34)27(45)29-18-5-3-17(4-6-18)14-21(25(42)43)31-26(44)30-20(24(40)41)7-8-23(38)39/h3-6,15,20-21H,1-2,7-14,16H2,(H,29,45)(H,38,39)(H,40,41)(H,42,43)(H2,30,31,44)/t20-,21-/m0/s1
InChIKeySSXKMUKMBFRGDD-SFTDATJTSA-N
XLogP0.17
TPSA236.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.62
LogP ≤ 50.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(1S)-1-carboxy-2-[4-[[4-[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]piperazine-1-carbonyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[[4-[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]piperazine-1-carbonyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[[4-[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]piperazine-1-carbonyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid (CID 71272759) is (2S)-2-[[(1S)-1-carboxy-2-[4-[[4-[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]piperazine-1-carbonyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[4-[[4-[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]piperazine-1-carbonyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[4-[[4-[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]piperazine-1-carbonyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)N2CCN(C(=O)Cn3cc(CCCF)nn3)CC2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[4-[[4-[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]piperazine-1-carbonyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The InChIKey is SSXKMUKMBFRGDD-SFTDATJTSA-N. The full InChI is InChI=1S/C27H35FN8O9/c28-9-1-2-19-15-36(33-32-19)16-22(37)34-10-12-35(13-11-34)27(45)29-18-5-3-17(4-6-18)14-21(25(42)43)31-26(44)30-20(24(40)41)7-8-23(38)39/h3-6,15,20-21H,1-2,7-14,16H2,(H,29,45)(H,38,39)(H,40,41)(H,42,43)(H2,30,31,44)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[4-[[4-[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]piperazine-1-carbonyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-2-[4-[[4-[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]piperazine-1-carbonyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 634.62 g/mol, XLogP of 0.17, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-[4-[[4-[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]piperazine-1-carbonyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 71272759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).