N-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide

C34H47N7O3S — CID 145168327

IUPACN-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide
SMILESCOC(Cc1cccc(C(C)NC(=O)CC(C)C)c1)N/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
InChIInChI=1S/C34H47N7O3S/c1-23(2)19-30(42)37-24(3)27-14-10-13-26(20-27)22-32(44-4)38-29(36)18-17-28(35)15-8-9-16-33-40-41-34(45-33)39-31(43)21-25-11-6-5-7-12-25/h5-7,10-14,17-18,20,23-24,32,38H,8-9,15-16,19,21-22,35-36H2,1-4H3,(H,37,42)(H,39,41,43)/b28-17-,29-18+
InChIKeyHRLOPLVVRQHLOT-GQGQITAGSA-N
MW633.86 g/mol
LogP5.10
Rot. Bonds18

About N-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide

N-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide (PubChem CID 145168327) has the molecular formula C34H47N7O3S and a molecular weight of 633.86 g/mol. Its IUPAC name is N-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide
PubChem CID145168327
Molecular FormulaC34H47N7O3S
Molecular Weight633.86 g/mol
Exact Mass633.35
IUPAC NameN-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide
SMILESCOC(Cc1cccc(C(C)NC(=O)CC(C)C)c1)N/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
InChIInChI=1S/C34H47N7O3S/c1-23(2)19-30(42)37-24(3)27-14-10-13-26(20-27)22-32(44-4)38-29(36)18-17-28(35)15-8-9-16-33-40-41-34(45-33)39-31(43)21-25-11-6-5-7-12-25/h5-7,10-14,17-18,20,23-24,32,38H,8-9,15-16,19,21-22,35-36H2,1-4H3,(H,37,42)(H,39,41,43)/b28-17-,29-18+
InChIKeyHRLOPLVVRQHLOT-GQGQITAGSA-N
XLogP5.10
TPSA157.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.86
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide
CID 144921996
N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
CID 145168258
N-[5-[(5Z,7E)-5,8-diamino-8-[(1-hydroxy-2-phenylethyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3-hydroxypropoxy)phenyl]acetamide
CID 139499476
N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide
CID 139499368
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(2-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 144641055
N-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 144640994
N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
CID 74982818
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 145168262
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 74982527
tert-butyl N-[2-[3-[2-[[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]ethyl]carbamate
CID 144641174
N-[6-[4-[5-[[2-[3-(1-hydroxyethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 74982793

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide?
The IUPAC name of N-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide (CID 145168327) is N-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide?
The canonical SMILES for N-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide is COC(Cc1cccc(C(C)NC(=O)CC(C)C)c1)N/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)Cc2ccccc2)s1.
What is the InChIKey of N-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide?
The InChIKey is HRLOPLVVRQHLOT-GQGQITAGSA-N. The full InChI is InChI=1S/C34H47N7O3S/c1-23(2)19-30(42)37-24(3)27-14-10-13-26(20-27)22-32(44-4)38-29(36)18-17-28(35)15-8-9-16-33-40-41-34(45-33)39-31(43)21-25-11-6-5-7-12-25/h5-7,10-14,17-18,20,23-24,32,38H,8-9,15-16,19,21-22,35-36H2,1-4H3,(H,37,42)(H,39,41,43)/b28-17-,29-18+.
What are the key properties of N-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide?
N-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide has a molecular weight of 633.86 g/mol, XLogP of 5.10, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-methoxyethyl]phenyl]ethyl]-3-methylbutanamide is sourced from PubChem (CID 145168327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).