5-[[3-[4-(6-amino-2-butyl-6-oxohexyl)sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

About 5-[[3-[4-(6-amino-2-butyl-6-oxohexyl)sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

5-[[3-[4-(6-amino-2-butyl-6-oxohexyl)sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 90143707) has the molecular formula C26H35F4N3O7S2 and a molecular weight of 641.71 g/mol. Its IUPAC name is 5-[[3-[4-(6-amino-2-butyl-6-oxohexyl)sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	5-[[3-[4-(6-amino-2-butyl-6-oxohexyl)sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID	90143707
Molecular Formula	C26H35F4N3O7S2
Molecular Weight	641.71 g/mol
Exact Mass	641.19
IUPAC Name	5-[[3-[4-(6-amino-2-butyl-6-oxohexyl)sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES	CCCCC(CCCC(N)=O)CSc1c(F)c(F)c(SCC(NC(=O)CCCC(=O)O)C(=O)NCC(=O)O)c(F)c1F
InChI	InChI=1S/C26H35F4N3O7S2/c1-2-3-6-14(7-4-8-16(31)34)12-41-24-20(27)22(29)25(23(30)21(24)28)42-13-15(26(40)32-11-19(38)39)33-17(35)9-5-10-18(36)37/h14-15H,2-13H2,1H3,(H2,31,34)(H,32,40)(H,33,35)(H,36,37)(H,38,39)
InChIKey	BAZXZZQOMWXHMK-UHFFFAOYSA-N
XLogP	3.83
TPSA	175.89 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	21
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.71
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-(6-amino-2-butyl-6-oxohexyl)sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[3-[4-(6-amino-2-butyl-6-oxohexyl)sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 90143707) is 5-[[3-[4-(6-amino-2-butyl-6-oxohexyl)sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[3-[4-(6-amino-2-butyl-6-oxohexyl)sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[3-[4-(6-amino-2-butyl-6-oxohexyl)sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCCCC(CCCC(N)=O)CSc1c(F)c(F)c(SCC(NC(=O)CCCC(=O)O)C(=O)NCC(=O)O)c(F)c1F.

What is the InChIKey of 5-[[3-[4-(6-amino-2-butyl-6-oxohexyl)sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is BAZXZZQOMWXHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F4N3O7S2/c1-2-3-6-14(7-4-8-16(31)34)12-41-24-20(27)22(29)25(23(30)21(24)28)42-13-15(26(40)32-11-19(38)39)33-17(35)9-5-10-18(36)37/h14-15H,2-13H2,1H3,(H2,31,34)(H,32,40)(H,33,35)(H,36,37)(H,38,39).

What are the key properties of 5-[[3-[4-(6-amino-2-butyl-6-oxohexyl)sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

5-[[3-[4-(6-amino-2-butyl-6-oxohexyl)sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 641.71 g/mol, XLogP of 3.83, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[4-(6-amino-2-butyl-6-oxohexyl)sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 90143707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).