(2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]carbamothioylamino]pentyl]carbamoylamino]pentanedioic acid

C24H32FN7O7S — CID 89418133

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]carbamothioylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-n2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C24H32FN7O7S/c25-12-3-4-16-14-32(31-30-16)17-8-6-15(7-9-17)27-24(40)26-13-2-1-5-18(21(35)36)28-23(39)29-19(22(37)38)10-11-20(33)34/h6-9,14,18-19H,1-5,10-13H2,(H,33,34)(H,35,36)(H,37,38)(H2,26,27,40)(H2,28,29,39)/t18-,19-/m0/s1
InChIKeyQRXIWOFAFCQJNQ-OALUTQOASA-N
MW581.63 g/mol
LogP1.70
Rot. Bonds17

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

(2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]carbamothioylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 89418133) has the molecular formula C24H32FN7O7S and a molecular weight of 581.63 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]carbamothioylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]carbamothioylamino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID89418133
Molecular FormulaC24H32FN7O7S
Molecular Weight581.63 g/mol
Exact Mass581.21
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]carbamothioylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-n2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C24H32FN7O7S/c25-12-3-4-16-14-32(31-30-16)17-8-6-15(7-9-17)27-24(40)26-13-2-1-5-18(21(35)36)28-23(39)29-19(22(37)38)10-11-20(33)34/h6-9,14,18-19H,1-5,10-13H2,(H,33,34)(H,35,36)(H,37,38)(H2,26,27,40)(H2,28,29,39)/t18-,19-/m0/s1
InChIKeyQRXIWOFAFCQJNQ-OALUTQOASA-N
XLogP1.70
TPSA207.80 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.63
LogP ≤ 51.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]carbamothioylamino]pentyl]carbamoylamino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]carbamothioylamino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]carbamothioylamino]pentyl]carbamoylamino]pentanedioic acid (CID 89418133) is (2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]carbamothioylamino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]carbamothioylamino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]carbamothioylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-n2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]carbamothioylamino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is QRXIWOFAFCQJNQ-OALUTQOASA-N. The full InChI is InChI=1S/C24H32FN7O7S/c25-12-3-4-16-14-32(31-30-16)17-8-6-15(7-9-17)27-24(40)26-13-2-1-5-18(21(35)36)28-23(39)29-19(22(37)38)10-11-20(33)34/h6-9,14,18-19H,1-5,10-13H2,(H,33,34)(H,35,36)(H,37,38)(H2,26,27,40)(H2,28,29,39)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]carbamothioylamino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]carbamothioylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 581.63 g/mol, XLogP of 1.70, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]carbamothioylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 89418133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).