(2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide

C18H32N4O2S — CID 70866557

IUPAC(2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1cccs1)NC)C(C)C
InChIInChI=1S/C18H32N4O2S/c1-6-20-18(24)16(12(2)3)22-17(23)13(4)21-11-14(19-5)10-15-8-7-9-25-15/h7-9,12-14,16,19,21H,6,10-11H2,1-5H3,(H,20,24)(H,22,23)/t13-,14-,16-/m0/s1
InChIKeyLRLOGNFGHRBFQY-DZKIICNBSA-N
MW368.55 g/mol
LogP1.13
Rot. Bonds11

About (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide

(2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide (PubChem CID 70866557) has the molecular formula C18H32N4O2S and a molecular weight of 368.55 g/mol. Its IUPAC name is (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide
PubChem CID70866557
Molecular FormulaC18H32N4O2S
Molecular Weight368.55 g/mol
Exact Mass368.22
IUPAC Name(2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1cccs1)NC)C(C)C
InChIInChI=1S/C18H32N4O2S/c1-6-20-18(24)16(12(2)3)22-17(23)13(4)21-11-14(19-5)10-15-8-7-9-25-15/h7-9,12-14,16,19,21H,6,10-11H2,1-5H3,(H,20,24)(H,22,23)/t13-,14-,16-/m0/s1
InChIKeyLRLOGNFGHRBFQY-DZKIICNBSA-N
XLogP1.13
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 51.13
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-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide?
The IUPAC name of (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide (CID 70866557) is (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1cccs1)NC)C(C)C.
What is the InChIKey of (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide?
The InChIKey is LRLOGNFGHRBFQY-DZKIICNBSA-N. The full InChI is InChI=1S/C18H32N4O2S/c1-6-20-18(24)16(12(2)3)22-17(23)13(4)21-11-14(19-5)10-15-8-7-9-25-15/h7-9,12-14,16,19,21H,6,10-11H2,1-5H3,(H,20,24)(H,22,23)/t13-,14-,16-/m0/s1.
What are the key properties of (2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide?
(2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide has a molecular weight of 368.55 g/mol, XLogP of 1.13, 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-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide is sourced from PubChem (CID 70866557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).