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

C34H42N8O5S2 — CID 127041151

About N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide (PubChem CID 127041151) has the molecular formula C34H42N8O5S2 and a molecular weight of 706.90 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
• PubChem CID: 127041151
• Molecular Formula: C34H42N8O5S2
• Molecular Weight: 706.90 g/mol
• Exact Mass: 706.27
• IUPAC Name: N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)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(OCc2ccccc2)cc1
• InChI: InChI=1S/C34H42N8O5S2/c35-16-5-4-9-24(32(45)42-29(30(36)43)22-11-13-23(14-12-22)47-20-21-7-2-1-3-8-21)40-31(44)25(10-6-17-39-34(37)38)41-33(46)28-19-27-26(49-28)15-18-48-27/h1-3,7-8,11-15,18-19,24-25,29H,4-6,9-10,16-17,20,35H2,(H2,36,43)(H,40,44)(H,41,46)(H,42,45)(H4,37,38,39)/t24-,25-,29+/m0/s1
• InChIKey: VHENPTUBQPVOLL-IALVYGIMSA-N
• XLogP: 2.65
• TPSA: 230.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.90
LogP ≤ 5	2.65
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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide (CID 127041151) is N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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(OCc2ccccc2)cc1.

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

The InChIKey is VHENPTUBQPVOLL-IALVYGIMSA-N. The full InChI is InChI=1S/C34H42N8O5S2/c35-16-5-4-9-24(32(45)42-29(30(36)43)22-11-13-23(14-12-22)47-20-21-7-2-1-3-8-21)40-31(44)25(10-6-17-39-34(37)38)41-33(46)28-19-27-26(49-28)15-18-48-27/h1-3,7-8,11-15,18-19,24-25,29H,4-6,9-10,16-17,20,35H2,(H2,36,43)(H,40,44)(H,41,46)(H,42,45)(H4,37,38,39)/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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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 706.90 g/mol, XLogP of 2.65, 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-phenylmethoxyphenyl)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 127041151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).