N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C32H41N7O3S — CID 74982731

IUPACN-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESCC(C)CNC(=O)Cc1cccc(CC(=O)N/C(N)=C/C=C(\N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1
InChIInChI=1S/C32H41N7O3S/c1-22(2)21-35-28(40)19-24-11-8-12-25(17-24)20-29(41)36-27(34)16-15-26(33)13-6-7-14-31-38-39-32(43-31)37-30(42)18-23-9-4-3-5-10-23/h3-5,8-12,15-17,22H,6-7,13-14,18-21,33-34H2,1-2H3,(H,35,40)(H,36,41)(H,37,39,42)/b26-15-,27-16+
InChIKeyDUWMTGHCZCLZLF-KXRVLRRCSA-N
MW603.79 g/mol
LogP3.75
Rot. Bonds16

About N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 74982731) has the molecular formula C32H41N7O3S and a molecular weight of 603.79 g/mol. Its IUPAC name is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
PubChem CID74982731
Molecular FormulaC32H41N7O3S
Molecular Weight603.79 g/mol
Exact Mass603.30
IUPAC NameN-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESCC(C)CNC(=O)Cc1cccc(CC(=O)N/C(N)=C/C=C(\N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1
InChIInChI=1S/C32H41N7O3S/c1-22(2)21-35-28(40)19-24-11-8-12-25(17-24)20-29(41)36-27(34)16-15-26(33)13-6-7-14-31-38-39-32(43-31)37-30(42)18-23-9-4-3-5-10-23/h3-5,8-12,15-17,22H,6-7,13-14,18-21,33-34H2,1-2H3,(H,35,40)(H,36,41)(H,37,39,42)/b26-15-,27-16+
InChIKeyDUWMTGHCZCLZLF-KXRVLRRCSA-N
XLogP3.75
TPSA165.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.79
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 74982731) is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is CC(C)CNC(=O)Cc1cccc(CC(=O)N/C(N)=C/C=C(\N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1.
What is the InChIKey of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The InChIKey is DUWMTGHCZCLZLF-KXRVLRRCSA-N. The full InChI is InChI=1S/C32H41N7O3S/c1-22(2)21-35-28(40)19-24-11-8-12-25(17-24)20-29(41)36-27(34)16-15-26(33)13-6-7-14-31-38-39-32(43-31)37-30(42)18-23-9-4-3-5-10-23/h3-5,8-12,15-17,22H,6-7,13-14,18-21,33-34H2,1-2H3,(H,35,40)(H,36,41)(H,37,39,42)/b26-15-,27-16+.
What are the key properties of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 603.79 g/mol, XLogP of 3.75, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 74982731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).