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

C26H36FN5O11 — CID 144538711

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NO[C@@H](Cc1ccc(OCCOCCOCCn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C26H36FN5O11/c27-9-1-2-19-17-32(31-29-19)10-11-40-12-13-41-14-15-42-20-5-3-18(4-6-20)16-22(25(37)38)43-30-26(39)28-21(24(35)36)7-8-23(33)34/h3-6,17,21-22H,1-2,7-16H2,(H,33,34)(H,35,36)(H,37,38)(H2,28,30,39)/t21-,22-/m0/s1
InChIKeyKOBDXGKPPMOBKC-VXKWHMMOSA-N
MW613.60 g/mol
LogP0.84
Rot. Bonds23

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

(2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid (PubChem CID 144538711) has the molecular formula C26H36FN5O11 and a molecular weight of 613.60 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid
PubChem CID144538711
Molecular FormulaC26H36FN5O11
Molecular Weight613.60 g/mol
Exact Mass613.24
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NO[C@@H](Cc1ccc(OCCOCCOCCn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C26H36FN5O11/c27-9-1-2-19-17-32(31-29-19)10-11-40-12-13-41-14-15-42-20-5-3-18(4-6-20)16-22(25(37)38)43-30-26(39)28-21(24(35)36)7-8-23(33)34/h3-6,17,21-22H,1-2,7-16H2,(H,33,34)(H,35,36)(H,37,38)(H2,28,30,39)/t21-,22-/m0/s1
InChIKeyKOBDXGKPPMOBKC-VXKWHMMOSA-N
XLogP0.84
TPSA220.66 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.60
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid (CID 144538711) is (2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NO[C@@H](Cc1ccc(OCCOCCOCCn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid?
The InChIKey is KOBDXGKPPMOBKC-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H36FN5O11/c27-9-1-2-19-17-32(31-29-19)10-11-40-12-13-41-14-15-42-20-5-3-18(4-6-20)16-22(25(37)38)43-30-26(39)28-21(24(35)36)7-8-23(33)34/h3-6,17,21-22H,1-2,7-16H2,(H,33,34)(H,35,36)(H,37,38)(H2,28,30,39)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid has a molecular weight of 613.60 g/mol, XLogP of 0.84, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 144538711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).