methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate

C29H36N6O6S — CID 167290322

IUPACmethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1snnc1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C29H36N6O6S/c1-16-26(42-34-33-16)28(39)30-21(6-3-4-8-24(37)41-2)27(38)31-22-7-5-9-35(29(22)40)15-23(36)32-25-19-11-17-10-18(13-19)14-20(25)12-17/h4-5,7-9,17-21,25H,3,6,10-15H2,1-2H3,(H,30,39)(H,31,38)(H,32,36)/b8-4+/t17?,18?,19?,20?,21-,25?/m0/s1
InChIKeyFHOCLBFPAGFEAZ-JDPWDKGMSA-N
MW596.71 g/mol
LogP2.20
Rot. Bonds11

About methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate

methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate (PubChem CID 167290322) has the molecular formula C29H36N6O6S and a molecular weight of 596.71 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate
PubChem CID167290322
Molecular FormulaC29H36N6O6S
Molecular Weight596.71 g/mol
Exact Mass596.24
IUPAC Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1snnc1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C29H36N6O6S/c1-16-26(42-34-33-16)28(39)30-21(6-3-4-8-24(37)41-2)27(38)31-22-7-5-9-35(29(22)40)15-23(36)32-25-19-11-17-10-18(13-19)14-20(25)12-17/h4-5,7-9,17-21,25H,3,6,10-15H2,1-2H3,(H,30,39)(H,31,38)(H,32,36)/b8-4+/t17?,18?,19?,20?,21-,25?/m0/s1
InChIKeyFHOCLBFPAGFEAZ-JDPWDKGMSA-N
XLogP2.20
TPSA161.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate?
The IUPAC name of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate (CID 167290322) is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)c1snnc1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O.
What is the InChIKey of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate?
The InChIKey is FHOCLBFPAGFEAZ-JDPWDKGMSA-N. The full InChI is InChI=1S/C29H36N6O6S/c1-16-26(42-34-33-16)28(39)30-21(6-3-4-8-24(37)41-2)27(38)31-22-7-5-9-35(29(22)40)15-23(36)32-25-19-11-17-10-18(13-19)14-20(25)12-17/h4-5,7-9,17-21,25H,3,6,10-15H2,1-2H3,(H,30,39)(H,31,38)(H,32,36)/b8-4+/t17?,18?,19?,20?,21-,25?/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate?
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate has a molecular weight of 596.71 g/mol, XLogP of 2.20, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate is sourced from PubChem (CID 167290322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).