(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide

C22H37F3N4O5 — CID 10672830

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C22H37F3N4O5/c1-10(2)9-15(19(32)26-13(7)18(31)22(23,24)25)28-20(33)17(12(5)6)29-21(34)16(11(3)4)27-14(8)30/h10-13,15-17H,9H2,1-8H3,(H,26,32)(H,27,30)(H,28,33)(H,29,34)/t13?,15-,16-,17-/m0/s1
InChIKeyMMEHWUPKYUPQJD-TXJLAWCJSA-N
MW494.56 g/mol
LogP1.45
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide (PubChem CID 10672830) has the molecular formula C22H37F3N4O5 and a molecular weight of 494.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide
PubChem CID10672830
Molecular FormulaC22H37F3N4O5
Molecular Weight494.56 g/mol
Exact Mass494.27
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C22H37F3N4O5/c1-10(2)9-15(19(32)26-13(7)18(31)22(23,24)25)28-20(33)17(12(5)6)29-21(34)16(11(3)4)27-14(8)30/h10-13,15-17H,9H2,1-8H3,(H,26,32)(H,27,30)(H,28,33)(H,29,34)/t13?,15-,16-,17-/m0/s1
InChIKeyMMEHWUPKYUPQJD-TXJLAWCJSA-N
XLogP1.45
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide (CID 10672830) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide?
The InChIKey is MMEHWUPKYUPQJD-TXJLAWCJSA-N. The full InChI is InChI=1S/C22H37F3N4O5/c1-10(2)9-15(19(32)26-13(7)18(31)22(23,24)25)28-20(33)17(12(5)6)29-21(34)16(11(3)4)27-14(8)30/h10-13,15-17H,9H2,1-8H3,(H,26,32)(H,27,30)(H,28,33)(H,29,34)/t13?,15-,16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide has a molecular weight of 494.56 g/mol, XLogP of 1.45, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanamide is sourced from PubChem (CID 10672830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).