(2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide

C23H29N3O4S2 — CID 23585835

IUPAC(2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)N=O
InChIInChI=1S/C23H29N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19H,12-14H2,1-3H3,(H,24,29)(H,25,27)/t17-,18+,19+/m1/s1
InChIKeyRUCJLPBALXJFES-QYZOEREBSA-N
MW475.64 g/mol
LogP3.89
Rot. Bonds12

About (2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide

(2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide (PubChem CID 23585835) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide
PubChem CID23585835
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC Name(2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)N=O
InChIInChI=1S/C23H29N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19H,12-14H2,1-3H3,(H,24,29)(H,25,27)/t17-,18+,19+/m1/s1
InChIKeyRUCJLPBALXJFES-QYZOEREBSA-N
XLogP3.89
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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(2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-1-oxo-3-phenyl-1-thiophen-2-ylpropan-2-yl]-2-prop-2-enylbutanediamide
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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide?
The IUPAC name of (2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide (CID 23585835) is (2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide?
The canonical SMILES for (2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)N=O.
What is the InChIKey of (2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide?
The InChIKey is RUCJLPBALXJFES-QYZOEREBSA-N. The full InChI is InChI=1S/C23H29N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19H,12-14H2,1-3H3,(H,24,29)(H,25,27)/t17-,18+,19+/m1/s1.
What are the key properties of (2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide?
(2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide has a molecular weight of 475.64 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide is sourced from PubChem (CID 23585835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).