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

C26H39N7O3S — CID 144641174

About 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

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 (PubChem CID 144641174) has the molecular formula C26H39N7O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 144641174
• Molecular Formula: C26H39N7O3S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.28
• IUPAC Name: 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
• SMILES: CN/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)Cc2cccc(CCNC(=O)OC(C)(C)C)c2)s1
• InChI: InChI=1S/C26H39N7O3S/c1-26(2,3)36-25(35)30-15-14-18-8-7-9-19(16-18)17-22(34)31-24-33-32-23(37-24)11-6-5-10-20(27)12-13-21(28)29-4/h7-9,12-13,16,29H,5-6,10-11,14-15,17,27-28H2,1-4H3,(H,30,35)(H,31,33,34)/b20-12-,21-13+
• InChIKey: UOFOLMSKPLALFZ-AYRZQKSOSA-N
• XLogP: 3.36
• TPSA: 157.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)Cc2cccc(CCNC(=O)OC(C)(C)C)c2)s1.

What is the InChIKey of 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?

The InChIKey is UOFOLMSKPLALFZ-AYRZQKSOSA-N. The full InChI is InChI=1S/C26H39N7O3S/c1-26(2,3)36-25(35)30-15-14-18-8-7-9-19(16-18)17-22(34)31-24-33-32-23(37-24)11-6-5-10-20(27)12-13-21(28)29-4/h7-9,12-13,16,29H,5-6,10-11,14-15,17,27-28H2,1-4H3,(H,30,35)(H,31,33,34)/b20-12-,21-13+.

What are the key properties of 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?

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 has a molecular weight of 529.71 g/mol, XLogP of 3.36, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 144641174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).