(2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide

C25H31N7O4 — CID 167362717

IUPAC(2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C1C(=O)N(C2CC2)C(=O)N1c1cn2c(n1)-c1ccc(N3C[C@@H](N)C[C@H]3C(N)=O)cc1OCC2
InChIInChI=1S/C25H31N7O4/c1-13(2)21-24(34)31(15-3-4-15)25(35)32(21)20-12-29-7-8-36-19-10-16(5-6-17(19)23(29)28-20)30-11-14(26)9-18(30)22(27)33/h5-6,10,12-15,18,21H,3-4,7-9,11,26H2,1-2H3,(H2,27,33)/t14-,18-,21?/m0/s1
InChIKeyUDSRRDLQGZJSNJ-FKRMFMFISA-N
MW493.57 g/mol
LogP1.29
Rot. Bonds5

About (2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide (PubChem CID 167362717) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
PubChem CID167362717
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name(2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C1C(=O)N(C2CC2)C(=O)N1c1cn2c(n1)-c1ccc(N3C[C@@H](N)C[C@H]3C(N)=O)cc1OCC2
InChIInChI=1S/C25H31N7O4/c1-13(2)21-24(34)31(15-3-4-15)25(35)32(21)20-12-29-7-8-36-19-10-16(5-6-17(19)23(29)28-20)30-11-14(26)9-18(30)22(27)33/h5-6,10,12-15,18,21H,3-4,7-9,11,26H2,1-2H3,(H2,27,33)/t14-,18-,21?/m0/s1
InChIKeyUDSRRDLQGZJSNJ-FKRMFMFISA-N
XLogP1.29
TPSA140.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
CID 164883729
(2S)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
CID 164883724
(2S)-1-[2-[3-(5-chloropyrimidin-2-yl)-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
CID 167362720
(2R)-3-[2-[(2S)-2-(difluoromethyl)-4-methyl-6-oxopiperazin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 159490446
1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione
CID 167362701
2-[[2-[5-(difluoromethyl)-2,4-dioxoimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
CID 146267332
2-[[2-[(4S)-4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 139433000
(2S)-2-cyclobutyl-3-[2-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 152822737
4-methyl-3-(9-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1,3-oxazolidin-2-one
CID 145221677
(2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 176524819
(2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
CID 146267198
(2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 158515618

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide (CID 167362717) is (2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide is CC(C)C1C(=O)N(C2CC2)C(=O)N1c1cn2c(n1)-c1ccc(N3C[C@@H](N)C[C@H]3C(N)=O)cc1OCC2.
What is the InChIKey of (2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide?
The InChIKey is UDSRRDLQGZJSNJ-FKRMFMFISA-N. The full InChI is InChI=1S/C25H31N7O4/c1-13(2)21-24(34)31(15-3-4-15)25(35)32(21)20-12-29-7-8-36-19-10-16(5-6-17(19)23(29)28-20)30-11-14(26)9-18(30)22(27)33/h5-6,10,12-15,18,21H,3-4,7-9,11,26H2,1-2H3,(H2,27,33)/t14-,18-,21?/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide?
(2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167362717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).