N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide

C35H41F3N8O5S2 — CID 127040512

About N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide

N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide (PubChem CID 127040512) has the molecular formula C35H41F3N8O5S2 and a molecular weight of 774.89 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
• PubChem CID: 127040512
• Molecular Formula: C35H41F3N8O5S2
• Molecular Weight: 774.89 g/mol
• Exact Mass: 774.26
• IUPAC Name: N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cc2sccc2s1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1
• InChI: InChI=1S/C35H41F3N8O5S2/c36-35(37,38)23-7-2-1-6-21(23)19-51-22-12-10-20(11-13-22)29(30(40)47)46-32(49)24(8-3-4-15-39)44-31(48)25(9-5-16-43-34(41)42)45-33(50)28-18-27-26(53-28)14-17-52-27/h1-2,6-7,10-14,17-18,24-25,29H,3-5,8-9,15-16,19,39H2,(H2,40,47)(H,44,48)(H,45,50)(H,46,49)(H4,41,42,43)/t24-,25-,29+/m0/s1
• InChIKey: YWYPPEYAYFEJQJ-IALVYGIMSA-N
• XLogP: 3.67
• TPSA: 230.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.89
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide (CID 127040512) is N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide is NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cc2sccc2s1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?

The InChIKey is YWYPPEYAYFEJQJ-IALVYGIMSA-N. The full InChI is InChI=1S/C35H41F3N8O5S2/c36-35(37,38)23-7-2-1-6-21(23)19-51-22-12-10-20(11-13-22)29(30(40)47)46-32(49)24(8-3-4-15-39)44-31(48)25(9-5-16-43-34(41)42)45-33(50)28-18-27-26(53-28)14-17-52-27/h1-2,6-7,10-14,17-18,24-25,29H,3-5,8-9,15-16,19,39H2,(H2,40,47)(H,44,48)(H,45,50)(H,46,49)(H4,41,42,43)/t24-,25-,29+/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?

N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide has a molecular weight of 774.89 g/mol, XLogP of 3.67, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide is sourced from PubChem (CID 127040512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).