(2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide

C19H34N4O2S — CID 70866556

IUPAC(2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NCC(Cc1ccc(C)s1)NC)C(C)C
InChIInChI=1S/C19H34N4O2S/c1-7-21-19(25)17(12(2)3)23-18(24)14(5)22-11-15(20-6)10-16-9-8-13(4)26-16/h8-9,12,14-15,17,20,22H,7,10-11H2,1-6H3,(H,21,25)(H,23,24)/t14-,15?,17-/m0/s1
InChIKeyZRJZJZKQPBUEAO-AYWPPYMVSA-N
MW382.57 g/mol
LogP1.44
Rot. Bonds11

About (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide

(2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide (PubChem CID 70866556) has the molecular formula C19H34N4O2S and a molecular weight of 382.57 g/mol. Its IUPAC name is (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide
PubChem CID70866556
Molecular FormulaC19H34N4O2S
Molecular Weight382.57 g/mol
Exact Mass382.24
IUPAC Name(2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NCC(Cc1ccc(C)s1)NC)C(C)C
InChIInChI=1S/C19H34N4O2S/c1-7-21-19(25)17(12(2)3)23-18(24)14(5)22-11-15(20-6)10-16-9-8-13(4)26-16/h8-9,12,14-15,17,20,22H,7,10-11H2,1-6H3,(H,21,25)(H,23,24)/t14-,15?,17-/m0/s1
InChIKeyZRJZJZKQPBUEAO-AYWPPYMVSA-N
XLogP1.44
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide?
The IUPAC name of (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide (CID 70866556) is (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NCC(Cc1ccc(C)s1)NC)C(C)C.
What is the InChIKey of (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide?
The InChIKey is ZRJZJZKQPBUEAO-AYWPPYMVSA-N. The full InChI is InChI=1S/C19H34N4O2S/c1-7-21-19(25)17(12(2)3)23-18(24)14(5)22-11-15(20-6)10-16-9-8-13(4)26-16/h8-9,12,14-15,17,20,22H,7,10-11H2,1-6H3,(H,21,25)(H,23,24)/t14-,15?,17-/m0/s1.
What are the key properties of (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide?
(2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide has a molecular weight of 382.57 g/mol, XLogP of 1.44, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide is sourced from PubChem (CID 70866556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).