(4S)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid

C33H46F6N2O7 — CID 58899044

IUPAC(4S)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C33H46F6N2O7/c1-4-5-6-7-8-9-10-11-12-16-27(43)40-24(17-18-28(44)45)30(46)41-25(19-21(2)3)26(42)20-48-31(47)29-22(32(34,35)36)14-13-15-23(29)33(37,38)39/h13-15,21,24-25H,4-12,16-20H2,1-3H3,(H,40,43)(H,41,46)(H,44,45)/t24-,25-/m0/s1
InChIKeyFTIUQGPPQMFCRH-DQEYMECFSA-N
MW696.73 g/mol
LogP7.25
Rot. Bonds22

About (4S)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid

(4S)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid (PubChem CID 58899044) has the molecular formula C33H46F6N2O7 and a molecular weight of 696.73 g/mol. Its IUPAC name is (4S)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid
PubChem CID58899044
Molecular FormulaC33H46F6N2O7
Molecular Weight696.73 g/mol
Exact Mass696.32
IUPAC Name(4S)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C33H46F6N2O7/c1-4-5-6-7-8-9-10-11-12-16-27(43)40-24(17-18-28(44)45)30(46)41-25(19-21(2)3)26(42)20-48-31(47)29-22(32(34,35)36)14-13-15-23(29)33(37,38)39/h13-15,21,24-25H,4-12,16-20H2,1-3H3,(H,40,43)(H,41,46)(H,44,45)/t24-,25-/m0/s1
InChIKeyFTIUQGPPQMFCRH-DQEYMECFSA-N
XLogP7.25
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.73
LogP ≤ 57.25
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)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid (CID 58899044) is (4S)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of (4S)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid?
The InChIKey is FTIUQGPPQMFCRH-DQEYMECFSA-N. The full InChI is InChI=1S/C33H46F6N2O7/c1-4-5-6-7-8-9-10-11-12-16-27(43)40-24(17-18-28(44)45)30(46)41-25(19-21(2)3)26(42)20-48-31(47)29-22(32(34,35)36)14-13-15-23(29)33(37,38)39/h13-15,21,24-25H,4-12,16-20H2,1-3H3,(H,40,43)(H,41,46)(H,44,45)/t24-,25-/m0/s1.
What are the key properties of (4S)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid?
(4S)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid has a molecular weight of 696.73 g/mol, XLogP of 7.25, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 58899044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).