(2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-diphenylsilyl]-3-methylbutyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide

C32H46F3N3O3Si — CID 71500860

IUPAC(2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-diphenylsilyl]-3-methylbutyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
SMILESCCCCNC(=O)CC[Si](c1ccccc1)(c1ccccc1)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)CC
InChIInChI=1S/C32H46F3N3O3Si/c1-6-8-20-36-27(39)19-21-42(25-15-11-9-12-16-25,26-17-13-10-14-18-26)28(22-23(3)4)37-30(40)29(24(5)7-2)38-31(41)32(33,34)35/h9-18,23-24,28-29H,6-8,19-22H2,1-5H3,(H,36,39)(H,37,40)(H,38,41)/t24-,28+,29-/m0/s1
InChIKeyHWCZLMKLFADABW-DOUMQJFESA-N
MW605.82 g/mol
LogP4.72
Rot. Bonds16

About (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-diphenylsilyl]-3-methylbutyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide

(2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-diphenylsilyl]-3-methylbutyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide (PubChem CID 71500860) has the molecular formula C32H46F3N3O3Si and a molecular weight of 605.82 g/mol. Its IUPAC name is (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-diphenylsilyl]-3-methylbutyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-diphenylsilyl]-3-methylbutyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
PubChem CID71500860
Molecular FormulaC32H46F3N3O3Si
Molecular Weight605.82 g/mol
Exact Mass605.33
IUPAC Name(2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-diphenylsilyl]-3-methylbutyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
SMILESCCCCNC(=O)CC[Si](c1ccccc1)(c1ccccc1)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)CC
InChIInChI=1S/C32H46F3N3O3Si/c1-6-8-20-36-27(39)19-21-42(25-15-11-9-12-16-25,26-17-13-10-14-18-26)28(22-23(3)4)37-30(40)29(24(5)7-2)38-31(41)32(33,34)35/h9-18,23-24,28-29H,6-8,19-22H2,1-5H3,(H,36,39)(H,37,40)(H,38,41)/t24-,28+,29-/m0/s1
InChIKeyHWCZLMKLFADABW-DOUMQJFESA-N
XLogP4.72
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.82
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-diphenylsilyl]-3-methylbutyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide?
The IUPAC name of (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-diphenylsilyl]-3-methylbutyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide (CID 71500860) is (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-diphenylsilyl]-3-methylbutyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide.
What is the SMILES notation for (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-diphenylsilyl]-3-methylbutyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide?
The canonical SMILES for (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-diphenylsilyl]-3-methylbutyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide is CCCCNC(=O)CC[Si](c1ccccc1)(c1ccccc1)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-diphenylsilyl]-3-methylbutyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide?
The InChIKey is HWCZLMKLFADABW-DOUMQJFESA-N. The full InChI is InChI=1S/C32H46F3N3O3Si/c1-6-8-20-36-27(39)19-21-42(25-15-11-9-12-16-25,26-17-13-10-14-18-26)28(22-23(3)4)37-30(40)29(24(5)7-2)38-31(41)32(33,34)35/h9-18,23-24,28-29H,6-8,19-22H2,1-5H3,(H,36,39)(H,37,40)(H,38,41)/t24-,28+,29-/m0/s1.
What are the key properties of (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-diphenylsilyl]-3-methylbutyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide?
(2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-diphenylsilyl]-3-methylbutyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide has a molecular weight of 605.82 g/mol, XLogP of 4.72, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-diphenylsilyl]-3-methylbutyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide is sourced from PubChem (CID 71500860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).