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

C34H41ClN8O5S2 — CID 127040511

About N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxoethyl]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-1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide (PubChem CID 127040511) has the molecular formula C34H41ClN8O5S2 and a molecular weight of 741.34 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxoethyl]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-1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
• PubChem CID: 127040511
• Molecular Formula: C34H41ClN8O5S2
• Molecular Weight: 741.34 g/mol
• Exact Mass: 740.23
• IUPAC Name: N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxoethyl]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(OCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C34H41ClN8O5S2/c35-22-10-6-20(7-11-22)19-48-23-12-8-21(9-13-23)29(30(37)44)43-32(46)24(4-1-2-15-36)41-31(45)25(5-3-16-40-34(38)39)42-33(47)28-18-27-26(50-28)14-17-49-27/h6-14,17-18,24-25,29H,1-5,15-16,19,36H2,(H2,37,44)(H,41,45)(H,42,47)(H,43,46)(H4,38,39,40)/t24-,25-,29+/m0/s1
• InChIKey: ZGEHYMIEFQUUHN-IALVYGIMSA-N
• XLogP: 3.30
• TPSA: 230.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.34
LogP ≤ 5	3.30
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-1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxoethyl]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-1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide (CID 127040511) is N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxoethyl]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-1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxoethyl]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-1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxoethyl]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(OCc2ccc(Cl)cc2)cc1.

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

The InChIKey is ZGEHYMIEFQUUHN-IALVYGIMSA-N. The full InChI is InChI=1S/C34H41ClN8O5S2/c35-22-10-6-20(7-11-22)19-48-23-12-8-21(9-13-23)29(30(37)44)43-32(46)24(4-1-2-15-36)41-31(45)25(5-3-16-40-34(38)39)42-33(47)28-18-27-26(50-28)14-17-49-27/h6-14,17-18,24-25,29H,1-5,15-16,19,36H2,(H2,37,44)(H,41,45)(H,42,47)(H,43,46)(H4,38,39,40)/t24-,25-,29+/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxoethyl]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-1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide has a molecular weight of 741.34 g/mol, XLogP of 3.30, 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-1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide is sourced from PubChem (CID 127040511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).