(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid

C34H48F6N2O7 — CID 58899007

IUPAC(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C34H48F6N2O7/c1-3-5-7-8-9-10-11-12-14-19-28(44)41-26(18-13-6-4-2)31(47)42-25(20-21-29(45)46)27(43)22-49-32(48)30-23(33(35,36)37)16-15-17-24(30)34(38,39)40/h15-17,25-26H,3-14,18-22H2,1-2H3,(H,41,44)(H,42,47)(H,45,46)/t25-,26-/m0/s1
InChIKeyKQDZDOSHRAPLTG-UIOOFZCWSA-N
MW710.75 g/mol
LogP7.79
Rot. Bonds24

About (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid

(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid (PubChem CID 58899007) has the molecular formula C34H48F6N2O7 and a molecular weight of 710.75 g/mol. Its IUPAC name is (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid
PubChem CID58899007
Molecular FormulaC34H48F6N2O7
Molecular Weight710.75 g/mol
Exact Mass710.34
IUPAC Name(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C34H48F6N2O7/c1-3-5-7-8-9-10-11-12-14-19-28(44)41-26(18-13-6-4-2)31(47)42-25(20-21-29(45)46)27(43)22-49-32(48)30-23(33(35,36)37)16-15-17-24(30)34(38,39)40/h15-17,25-26H,3-14,18-22H2,1-2H3,(H,41,44)(H,42,47)(H,45,46)/t25-,26-/m0/s1
InChIKeyKQDZDOSHRAPLTG-UIOOFZCWSA-N
XLogP7.79
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.75
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid (CID 58899007) is (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid is CCCCCCCCCCCC(=O)N[C@@H](CCCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid?
The InChIKey is KQDZDOSHRAPLTG-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H48F6N2O7/c1-3-5-7-8-9-10-11-12-14-19-28(44)41-26(18-13-6-4-2)31(47)42-25(20-21-29(45)46)27(43)22-49-32(48)30-23(33(35,36)37)16-15-17-24(30)34(38,39)40/h15-17,25-26H,3-14,18-22H2,1-2H3,(H,41,44)(H,42,47)(H,45,46)/t25-,26-/m0/s1.
What are the key properties of (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid?
(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid has a molecular weight of 710.75 g/mol, XLogP of 7.79, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 58899007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).