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

C32H43F6N3O8 — CID 58899029

IUPAC(4S)-4-[[(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C32H43F6N3O8/c1-2-3-4-5-6-7-8-9-10-14-26(44)40-23(15-17-25(39)43)29(47)41-22(16-18-27(45)46)24(42)19-49-30(48)28-20(31(33,34)35)12-11-13-21(28)32(36,37)38/h11-13,22-23H,2-10,14-19H2,1H3,(H2,39,43)(H,40,44)(H,41,47)(H,45,46)/t22-,23-/m0/s1
InChIKeyNNGGDXZAKNPDCD-GOTSBHOMSA-N
MW711.70 g/mol
LogP5.47
Rot. Bonds23

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

(4S)-4-[[(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid (PubChem CID 58899029) has the molecular formula C32H43F6N3O8 and a molecular weight of 711.70 g/mol. Its IUPAC name is (4S)-4-[[(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid
PubChem CID58899029
Molecular FormulaC32H43F6N3O8
Molecular Weight711.70 g/mol
Exact Mass711.30
IUPAC Name(4S)-4-[[(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C32H43F6N3O8/c1-2-3-4-5-6-7-8-9-10-14-26(44)40-23(15-17-25(39)43)29(47)41-22(16-18-27(45)46)24(42)19-49-30(48)28-20(31(33,34)35)12-11-13-21(28)32(36,37)38/h11-13,22-23H,2-10,14-19H2,1H3,(H2,39,43)(H,40,44)(H,41,47)(H,45,46)/t22-,23-/m0/s1
InChIKeyNNGGDXZAKNPDCD-GOTSBHOMSA-N
XLogP5.47
TPSA181.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.70
LogP ≤ 55.47
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)-5-amino-2-(dodecanoylamino)-5-oxopentanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid?
The IUPAC name of (4S)-4-[[(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid (CID 58899029) is (4S)-4-[[(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid is CCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)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)-5-amino-2-(dodecanoylamino)-5-oxopentanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid?
The InChIKey is NNGGDXZAKNPDCD-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H43F6N3O8/c1-2-3-4-5-6-7-8-9-10-14-26(44)40-23(15-17-25(39)43)29(47)41-22(16-18-27(45)46)24(42)19-49-30(48)28-20(31(33,34)35)12-11-13-21(28)32(36,37)38/h11-13,22-23H,2-10,14-19H2,1H3,(H2,39,43)(H,40,44)(H,41,47)(H,45,46)/t22-,23-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid?
(4S)-4-[[(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid has a molecular weight of 711.70 g/mol, XLogP of 5.47, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid is sourced from PubChem (CID 58899029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).