N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate

C41H63F3N6O13 — CID 158258758

IUPACN-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate
SMILESCC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3)C(=O)N12.CC(C)(C)OC(=O)C[C@H](N)C(=O)CF.CC(C)(C)OC(=O)C[C@H](N)C(O)CF.N[C@@H](CC(=O)O)C(=O)CF
InChIInChI=1S/C18H21N3O4.C9H18FNO3.C9H16FNO3.C5H8FNO3/c1-12(22)15-8-5-11-20-16(23)10-9-14(18(25)21(15)20)19-17(24)13-6-3-2-4-7-13;2*1-9(2,3)14-8(13)4-6(11)7(12)5-10;6-2-4(8)3(7)1-5(9)10/h2-4,6-7,14-15H,5,8-11H2,1H3,(H,19,24);6-7,12H,4-5,11H2,1-3H3;6H,4-5,11H2,1-3H3;3H,1-2,7H2,(H,9,10)/t14-,15-;6-,7?;6-;3-/m0000/s1
InChIKeyGHPOGLDNSHBSSA-XHTVEQJFSA-N
MW904.98 g/mol
LogP1.19
Rot. Bonds15

About N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate

N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate (PubChem CID 158258758) has the molecular formula C41H63F3N6O13 and a molecular weight of 904.98 g/mol. Its IUPAC name is N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate.

Molecular Properties

Compound NameN-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate
PubChem CID158258758
Molecular FormulaC41H63F3N6O13
Molecular Weight904.98 g/mol
Exact Mass904.44
IUPAC NameN-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate
SMILESCC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3)C(=O)N12.CC(C)(C)OC(=O)C[C@H](N)C(=O)CF.CC(C)(C)OC(=O)C[C@H](N)C(O)CF.N[C@@H](CC(=O)O)C(=O)CF
InChIInChI=1S/C18H21N3O4.C9H18FNO3.C9H16FNO3.C5H8FNO3/c1-12(22)15-8-5-11-20-16(23)10-9-14(18(25)21(15)20)19-17(24)13-6-3-2-4-7-13;2*1-9(2,3)14-8(13)4-6(11)7(12)5-10;6-2-4(8)3(7)1-5(9)10/h2-4,6-7,14-15H,5,8-11H2,1H3,(H,19,24);6-7,12H,4-5,11H2,1-3H3;6H,4-5,11H2,1-3H3;3H,1-2,7H2,(H,9,10)/t14-,15-;6-,7?;6-;3-/m0000/s1
InChIKeyGHPOGLDNSHBSSA-XHTVEQJFSA-N
XLogP1.19
TPSA309.12 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.98
LogP ≤ 51.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate?
The IUPAC name of N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate (CID 158258758) is N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate.
What is the SMILES notation for N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate?
The canonical SMILES for N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate is CC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3)C(=O)N12.CC(C)(C)OC(=O)C[C@H](N)C(=O)CF.CC(C)(C)OC(=O)C[C@H](N)C(O)CF.N[C@@H](CC(=O)O)C(=O)CF.
What is the InChIKey of N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate?
The InChIKey is GHPOGLDNSHBSSA-XHTVEQJFSA-N. The full InChI is InChI=1S/C18H21N3O4.C9H18FNO3.C9H16FNO3.C5H8FNO3/c1-12(22)15-8-5-11-20-16(23)10-9-14(18(25)21(15)20)19-17(24)13-6-3-2-4-7-13;2*1-9(2,3)14-8(13)4-6(11)7(12)5-10;6-2-4(8)3(7)1-5(9)10/h2-4,6-7,14-15H,5,8-11H2,1H3,(H,19,24);6-7,12H,4-5,11H2,1-3H3;6H,4-5,11H2,1-3H3;3H,1-2,7H2,(H,9,10)/t14-,15-;6-,7?;6-;3-/m0000/s1.
What are the key properties of N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate?
N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate has a molecular weight of 904.98 g/mol, XLogP of 1.19, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate is sourced from PubChem (CID 158258758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).