(2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid

About (2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid

(2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid (PubChem CID 71275573) has the molecular formula C27H37FN6O8 and a molecular weight of 592.63 g/mol. Its IUPAC name is (2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name	(2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid
PubChem CID	71275573
Molecular Formula	C27H37FN6O8
Molecular Weight	592.63 g/mol
Exact Mass	592.27
IUPAC Name	(2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid
SMILES	CN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](Cc1ccc(NC(=O)CCCCCn2cc(CCCF)nn2)cc1)C(=O)O
InChI	InChI=1S/C27H37FN6O8/c1-33(27(42)30-21(25(38)39)12-13-24(36)37)22(26(40)41)16-18-8-10-19(11-9-18)29-23(35)7-3-2-4-15-34-17-20(31-32-34)6-5-14-28/h8-11,17,21-22H,2-7,12-16H2,1H3,(H,29,35)(H,30,42)(H,36,37)(H,38,39)(H,40,41)/t21-,22-/m0/s1
InChIKey	CVCBNUKHNXAULA-VXKWHMMOSA-N
XLogP	2.33
TPSA	204.05 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	19
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.63
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid (CID 71275573) is (2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid is CN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](Cc1ccc(NC(=O)CCCCCn2cc(CCCF)nn2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid?

The InChIKey is CVCBNUKHNXAULA-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H37FN6O8/c1-33(27(42)30-21(25(38)39)12-13-24(36)37)22(26(40)41)16-18-8-10-19(11-9-18)29-23(35)7-3-2-4-15-34-17-20(31-32-34)6-5-14-28/h8-11,17,21-22H,2-7,12-16H2,1H3,(H,29,35)(H,30,42)(H,36,37)(H,38,39)(H,40,41)/t21-,22-/m0/s1.

What are the key properties of (2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid?

(2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid has a molecular weight of 592.63 g/mol, XLogP of 2.33, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 71275573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).