(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylpropanoyl]-methylamino]-4-methylpentanamide

C23H44N4O4S — CID 67130073

IUPAC(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylpropanoyl]-methylamino]-4-methylpentanamide
SMILESCCCC(=O)N(C)[C@H](CSC(C)(C)CN1CCOCC1)C(=O)N(C)[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C23H44N4O4S/c1-8-9-20(28)25(6)19(22(30)26(7)18(21(24)29)14-17(2)3)15-32-23(4,5)16-27-10-12-31-13-11-27/h17-19H,8-16H2,1-7H3,(H2,24,29)/t18-,19+/m0/s1
InChIKeyBYIAMRMGTMUGFC-RBUKOAKNSA-N
MW472.70 g/mol
LogP1.82
Rot. Bonds13

About (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylpropanoyl]-methylamino]-4-methylpentanamide

(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylpropanoyl]-methylamino]-4-methylpentanamide (PubChem CID 67130073) has the molecular formula C23H44N4O4S and a molecular weight of 472.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylpropanoyl]-methylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylpropanoyl]-methylamino]-4-methylpentanamide
PubChem CID67130073
Molecular FormulaC23H44N4O4S
Molecular Weight472.70 g/mol
Exact Mass472.31
IUPAC Name(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylpropanoyl]-methylamino]-4-methylpentanamide
SMILESCCCC(=O)N(C)[C@H](CSC(C)(C)CN1CCOCC1)C(=O)N(C)[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C23H44N4O4S/c1-8-9-20(28)25(6)19(22(30)26(7)18(21(24)29)14-17(2)3)15-32-23(4,5)16-27-10-12-31-13-11-27/h17-19H,8-16H2,1-7H3,(H2,24,29)/t18-,19+/m0/s1
InChIKeyBYIAMRMGTMUGFC-RBUKOAKNSA-N
XLogP1.82
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.70
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylpropanoyl]-methylamino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylpropanoyl]-methylamino]-4-methylpentanamide (CID 67130073) is (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylpropanoyl]-methylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylpropanoyl]-methylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylpropanoyl]-methylamino]-4-methylpentanamide is CCCC(=O)N(C)[C@H](CSC(C)(C)CN1CCOCC1)C(=O)N(C)[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylpropanoyl]-methylamino]-4-methylpentanamide?
The InChIKey is BYIAMRMGTMUGFC-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H44N4O4S/c1-8-9-20(28)25(6)19(22(30)26(7)18(21(24)29)14-17(2)3)15-32-23(4,5)16-27-10-12-31-13-11-27/h17-19H,8-16H2,1-7H3,(H2,24,29)/t18-,19+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylpropanoyl]-methylamino]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylpropanoyl]-methylamino]-4-methylpentanamide has a molecular weight of 472.70 g/mol, XLogP of 1.82, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylpropanoyl]-methylamino]-4-methylpentanamide is sourced from PubChem (CID 67130073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).