(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-prop-2-enyl-1,3-diazinane-4-carboxamide

About (4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-prop-2-enyl-1,3-diazinane-4-carboxamide

(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-prop-2-enyl-1,3-diazinane-4-carboxamide (PubChem CID 3080394) has the molecular formula C19H25N7O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is (4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-prop-2-enyl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name	(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-prop-2-enyl-1,3-diazinane-4-carboxamide
PubChem CID	3080394
Molecular Formula	C19H25N7O5
Molecular Weight	431.45 g/mol
Exact Mass	431.19
IUPAC Name	(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-prop-2-enyl-1,3-diazinane-4-carboxamide
SMILES	C=CCN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O
InChI	InChI=1S/C19H25N7O5/c1-2-5-26-15(27)8-12(24-19(26)31)17(29)23-13(7-11-9-21-10-22-11)18(30)25-6-3-4-14(25)16(20)28/h2,9-10,12-14H,1,3-8H2,(H2,20,28)(H,21,22)(H,23,29)(H,24,31)/t12-,13-,14-/m0/s1
InChIKey	NHWDWMDANWRCQV-IHRRRGAJSA-N
XLogP	-1.59
TPSA	170.59 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-prop-2-enyl-1,3-diazinane-4-carboxamide?

The IUPAC name of (4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-prop-2-enyl-1,3-diazinane-4-carboxamide (CID 3080394) is (4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-prop-2-enyl-1,3-diazinane-4-carboxamide.

What is the SMILES notation for (4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-prop-2-enyl-1,3-diazinane-4-carboxamide?

The canonical SMILES for (4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-prop-2-enyl-1,3-diazinane-4-carboxamide is C=CCN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O.

What is the InChIKey of (4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-prop-2-enyl-1,3-diazinane-4-carboxamide?

The InChIKey is NHWDWMDANWRCQV-IHRRRGAJSA-N. The full InChI is InChI=1S/C19H25N7O5/c1-2-5-26-15(27)8-12(24-19(26)31)17(29)23-13(7-11-9-21-10-22-11)18(30)25-6-3-4-14(25)16(20)28/h2,9-10,12-14H,1,3-8H2,(H2,20,28)(H,21,22)(H,23,29)(H,24,31)/t12-,13-,14-/m0/s1.

What are the key properties of (4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-prop-2-enyl-1,3-diazinane-4-carboxamide?

(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-prop-2-enyl-1,3-diazinane-4-carboxamide has a molecular weight of 431.45 g/mol, XLogP of -1.59, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-prop-2-enyl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 3080394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).