(2S)-2-[[(2S)-2-[[(2S)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide

C16H31N5O2 — CID 89127669

IUPAC(2S)-2-[[(2S)-2-[[(2S)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](CCC#N)NC)C(C)C
InChIInChI=1S/C16H31N5O2/c1-6-19-16(23)14(11(2)3)21-15(22)12(4)20-10-13(18-5)8-7-9-17/h11-14,18,20H,6-8,10H2,1-5H3,(H,19,23)(H,21,22)/t12-,13-,14-/m0/s1
InChIKeyRGUKCCBBFODALA-IHRRRGAJSA-N
MW325.46 g/mol
LogP0.13
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide

(2S)-2-[[(2S)-2-[[(2S)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide (PubChem CID 89127669) has the molecular formula C16H31N5O2 and a molecular weight of 325.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
PubChem CID89127669
Molecular FormulaC16H31N5O2
Molecular Weight325.46 g/mol
Exact Mass325.25
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](CCC#N)NC)C(C)C
InChIInChI=1S/C16H31N5O2/c1-6-19-16(23)14(11(2)3)21-15(22)12(4)20-10-13(18-5)8-7-9-17/h11-14,18,20H,6-8,10H2,1-5H3,(H,19,23)(H,21,22)/t12-,13-,14-/m0/s1
InChIKeyRGUKCCBBFODALA-IHRRRGAJSA-N
XLogP0.13
TPSA106.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide (CID 89127669) is (2S)-2-[[(2S)-2-[[(2S)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](CCC#N)NC)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The InChIKey is RGUKCCBBFODALA-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H31N5O2/c1-6-19-16(23)14(11(2)3)21-15(22)12(4)20-10-13(18-5)8-7-9-17/h11-14,18,20H,6-8,10H2,1-5H3,(H,19,23)(H,21,22)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
(2S)-2-[[(2S)-2-[[(2S)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide has a molecular weight of 325.46 g/mol, XLogP of 0.13, 11 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)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 89127669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).