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

C32H41N7O3S — CID 74982730

IUPACN-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(butylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESCCCCNC(=O)Cc1cccc(CC(=O)N/C(N)=C/C=C(\N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1
InChIInChI=1S/C32H41N7O3S/c1-2-3-18-35-28(40)21-24-12-9-13-25(19-24)22-29(41)36-27(34)17-16-26(33)14-7-8-15-31-38-39-32(43-31)37-30(42)20-23-10-5-4-6-11-23/h4-6,9-13,16-17,19H,2-3,7-8,14-15,18,20-22,33-34H2,1H3,(H,35,40)(H,36,41)(H,37,39,42)/b26-16-,27-17+
InChIKeyDARGAODWEPDMMK-WVZLMVLXSA-N
MW603.79 g/mol
LogP3.89
Rot. Bonds17

About N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(butylamino)-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-(butylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 74982730) 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-(butylamino)-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-(butylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
PubChem CID74982730
Molecular FormulaC32H41N7O3S
Molecular Weight603.79 g/mol
Exact Mass603.30
IUPAC NameN-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(butylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESCCCCNC(=O)Cc1cccc(CC(=O)N/C(N)=C/C=C(\N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1
InChIInChI=1S/C32H41N7O3S/c1-2-3-18-35-28(40)21-24-12-9-13-25(19-24)22-29(41)36-27(34)17-16-26(33)14-7-8-15-31-38-39-32(43-31)37-30(42)20-23-10-5-4-6-11-23/h4-6,9-13,16-17,19H,2-3,7-8,14-15,18,20-22,33-34H2,1H3,(H,35,40)(H,36,41)(H,37,39,42)/b26-16-,27-17+
InChIKeyDARGAODWEPDMMK-WVZLMVLXSA-N
XLogP3.89
TPSA165.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.79
LogP ≤ 53.89
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-(butylamino)-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-(butylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 74982730) is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(butylamino)-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-(butylamino)-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-(butylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is CCCCNC(=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-(butylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The InChIKey is DARGAODWEPDMMK-WVZLMVLXSA-N. The full InChI is InChI=1S/C32H41N7O3S/c1-2-3-18-35-28(40)21-24-12-9-13-25(19-24)22-29(41)36-27(34)17-16-26(33)14-7-8-15-31-38-39-32(43-31)37-30(42)20-23-10-5-4-6-11-23/h4-6,9-13,16-17,19H,2-3,7-8,14-15,18,20-22,33-34H2,1H3,(H,35,40)(H,36,41)(H,37,39,42)/b26-16-,27-17+.
What are the key properties of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[2-(butylamino)-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-(butylamino)-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 3.89, 17 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-(butylamino)-2-oxoethyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 74982730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).