(3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide

C18H33N5O4 — CID 126630181

IUPAC(3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide
SMILESCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N(C)C)N1)C(C)C
InChIInChI=1S/C18H33N5O4/c1-7-14(24)20-15(11(2)3)16(25)19-12(4)17(26)23-10-8-9-13(21-23)18(27)22(5)6/h11-13,15,21H,7-10H2,1-6H3,(H,19,25)(H,20,24)/t12-,13-,15-/m0/s1
InChIKeyNUJCUNQDVBAKMU-YDHLFZDLSA-N
MW383.49 g/mol
LogP-0.37
Rot. Bonds7

About (3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide

(3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide (PubChem CID 126630181) has the molecular formula C18H33N5O4 and a molecular weight of 383.49 g/mol. Its IUPAC name is (3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide
PubChem CID126630181
Molecular FormulaC18H33N5O4
Molecular Weight383.49 g/mol
Exact Mass383.25
IUPAC Name(3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide
SMILESCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N(C)C)N1)C(C)C
InChIInChI=1S/C18H33N5O4/c1-7-14(24)20-15(11(2)3)16(25)19-12(4)17(26)23-10-8-9-13(21-23)18(27)22(5)6/h11-13,15,21H,7-10H2,1-6H3,(H,19,25)(H,20,24)/t12-,13-,15-/m0/s1
InChIKeyNUJCUNQDVBAKMU-YDHLFZDLSA-N
XLogP-0.37
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide?
The IUPAC name of (3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide (CID 126630181) is (3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide.
What is the SMILES notation for (3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide?
The canonical SMILES for (3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide is CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N(C)C)N1)C(C)C.
What is the InChIKey of (3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide?
The InChIKey is NUJCUNQDVBAKMU-YDHLFZDLSA-N. The full InChI is InChI=1S/C18H33N5O4/c1-7-14(24)20-15(11(2)3)16(25)19-12(4)17(26)23-10-8-9-13(21-23)18(27)22(5)6/h11-13,15,21H,7-10H2,1-6H3,(H,19,25)(H,20,24)/t12-,13-,15-/m0/s1.
What are the key properties of (3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide?
(3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide has a molecular weight of 383.49 g/mol, XLogP of -0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide is sourced from PubChem (CID 126630181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).