(2S,4S)-4-(3-chloro-6-oxopyridazin-1-yl)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylimino)propanoyl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide

C36H39ClN6O7 — CID 146206230

IUPAC(2S,4S)-4-(3-chloro-6-oxopyridazin-1-yl)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylimino)propanoyl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
SMILESNC(=O)C(=O)C1(NC(=O)[C@@H]2C[C@H](n3nc(Cl)ccc3=O)CN2C(=O)/C(CC2CCCCC2)=N/C(=O)c2ccc3ccccc3c2)CCOCC1
InChIInChI=1S/C36H39ClN6O7/c37-29-12-13-30(44)43(41-29)26-20-28(34(48)40-36(31(45)32(38)46)14-16-50-17-15-36)42(21-26)35(49)27(18-22-6-2-1-3-7-22)39-33(47)25-11-10-23-8-4-5-9-24(23)19-25/h4-5,8-13,19,22,26,28H,1-3,6-7,14-18,20-21H2,(H2,38,46)(H,40,48)/b39-27+/t26-,28-/m0/s1
InChIKeyYCUZXCFXVSHOCU-ZRUNGRALSA-N
MW703.20 g/mol
LogP3.16
Rot. Bonds9

About (2S,4S)-4-(3-chloro-6-oxopyridazin-1-yl)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylimino)propanoyl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide

(2S,4S)-4-(3-chloro-6-oxopyridazin-1-yl)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylimino)propanoyl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 146206230) has the molecular formula C36H39ClN6O7 and a molecular weight of 703.20 g/mol. Its IUPAC name is (2S,4S)-4-(3-chloro-6-oxopyridazin-1-yl)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylimino)propanoyl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(3-chloro-6-oxopyridazin-1-yl)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylimino)propanoyl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
PubChem CID146206230
Molecular FormulaC36H39ClN6O7
Molecular Weight703.20 g/mol
Exact Mass702.26
IUPAC Name(2S,4S)-4-(3-chloro-6-oxopyridazin-1-yl)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylimino)propanoyl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
SMILESNC(=O)C(=O)C1(NC(=O)[C@@H]2C[C@H](n3nc(Cl)ccc3=O)CN2C(=O)/C(CC2CCCCC2)=N/C(=O)c2ccc3ccccc3c2)CCOCC1
InChIInChI=1S/C36H39ClN6O7/c37-29-12-13-30(44)43(41-29)26-20-28(34(48)40-36(31(45)32(38)46)14-16-50-17-15-36)42(21-26)35(49)27(18-22-6-2-1-3-7-22)39-33(47)25-11-10-23-8-4-5-9-24(23)19-25/h4-5,8-13,19,22,26,28H,1-3,6-7,14-18,20-21H2,(H2,38,46)(H,40,48)/b39-27+/t26-,28-/m0/s1
InChIKeyYCUZXCFXVSHOCU-ZRUNGRALSA-N
XLogP3.16
TPSA183.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.20
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(3-chloro-6-oxopyridazin-1-yl)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylimino)propanoyl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-(3-chloro-6-oxopyridazin-1-yl)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylimino)propanoyl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide (CID 146206230) is (2S,4S)-4-(3-chloro-6-oxopyridazin-1-yl)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylimino)propanoyl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-(3-chloro-6-oxopyridazin-1-yl)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylimino)propanoyl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-(3-chloro-6-oxopyridazin-1-yl)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylimino)propanoyl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide is NC(=O)C(=O)C1(NC(=O)[C@@H]2C[C@H](n3nc(Cl)ccc3=O)CN2C(=O)/C(CC2CCCCC2)=N/C(=O)c2ccc3ccccc3c2)CCOCC1.
What is the InChIKey of (2S,4S)-4-(3-chloro-6-oxopyridazin-1-yl)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylimino)propanoyl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is YCUZXCFXVSHOCU-ZRUNGRALSA-N. The full InChI is InChI=1S/C36H39ClN6O7/c37-29-12-13-30(44)43(41-29)26-20-28(34(48)40-36(31(45)32(38)46)14-16-50-17-15-36)42(21-26)35(49)27(18-22-6-2-1-3-7-22)39-33(47)25-11-10-23-8-4-5-9-24(23)19-25/h4-5,8-13,19,22,26,28H,1-3,6-7,14-18,20-21H2,(H2,38,46)(H,40,48)/b39-27+/t26-,28-/m0/s1.
What are the key properties of (2S,4S)-4-(3-chloro-6-oxopyridazin-1-yl)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylimino)propanoyl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
(2S,4S)-4-(3-chloro-6-oxopyridazin-1-yl)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylimino)propanoyl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 703.20 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(3-chloro-6-oxopyridazin-1-yl)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylimino)propanoyl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146206230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).