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

C33H47F6N3O7 — CID 58899027

IUPAC(4S)-4-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C33H47F6N3O7/c1-2-3-4-5-6-7-8-9-10-17-27(44)41-25(16-11-12-20-40)30(47)42-24(18-19-28(45)46)26(43)21-49-31(48)29-22(32(34,35)36)14-13-15-23(29)33(37,38)39/h13-15,24-25H,2-12,16-21,40H2,1H3,(H,41,44)(H,42,47)(H,45,46)/t24-,25-/m0/s1
InChIKeySROSVVJTZIXOBR-DQEYMECFSA-N
MW711.74 g/mol
LogP6.33
Rot. Bonds24

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

(4S)-4-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid (PubChem CID 58899027) has the molecular formula C33H47F6N3O7 and a molecular weight of 711.74 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid
PubChem CID58899027
Molecular FormulaC33H47F6N3O7
Molecular Weight711.74 g/mol
Exact Mass711.33
IUPAC Name(4S)-4-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C33H47F6N3O7/c1-2-3-4-5-6-7-8-9-10-17-27(44)41-25(16-11-12-20-40)30(47)42-24(18-19-28(45)46)26(43)21-49-31(48)29-22(32(34,35)36)14-13-15-23(29)33(37,38)39/h13-15,24-25H,2-12,16-21,40H2,1H3,(H,41,44)(H,42,47)(H,45,46)/t24-,25-/m0/s1
InChIKeySROSVVJTZIXOBR-DQEYMECFSA-N
XLogP6.33
TPSA164.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.74
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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)-4-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid?
The IUPAC name of (4S)-4-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid (CID 58899027) is (4S)-4-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid is CCCCCCCCCCCC(=O)N[C@@H](CCCCN)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)-4-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid?
The InChIKey is SROSVVJTZIXOBR-DQEYMECFSA-N. The full InChI is InChI=1S/C33H47F6N3O7/c1-2-3-4-5-6-7-8-9-10-17-27(44)41-25(16-11-12-20-40)30(47)42-24(18-19-28(45)46)26(43)21-49-31(48)29-22(32(34,35)36)14-13-15-23(29)33(37,38)39/h13-15,24-25H,2-12,16-21,40H2,1H3,(H,41,44)(H,42,47)(H,45,46)/t24-,25-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid?
(4S)-4-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid has a molecular weight of 711.74 g/mol, XLogP of 6.33, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid is sourced from PubChem (CID 58899027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).