N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide

C28H35N7O5S2 — CID 11410953

IUPACN-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide
SMILESNC(N)=NCCC[C@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H35N7O5S2/c29-28(30)31-15-8-13-21(25(37)26-33-20-11-4-5-14-23(20)41-26)32-24(36)17-35-16-7-6-12-22(27(35)38)34-42(39,40)18-19-9-2-1-3-10-19/h1-5,9-11,14,21-22,34H,6-8,12-13,15-18H2,(H,32,36)(H4,29,30,31)/t21-,22-/m0/s1
InChIKeyMDBXQFDKFPPSHT-VXKWHMMOSA-N
MW613.77 g/mol
LogP1.52
Rot. Bonds13

About N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide

N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide (PubChem CID 11410953) has the molecular formula C28H35N7O5S2 and a molecular weight of 613.77 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide
PubChem CID11410953
Molecular FormulaC28H35N7O5S2
Molecular Weight613.77 g/mol
Exact Mass613.21
IUPAC NameN-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide
SMILESNC(N)=NCCC[C@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H35N7O5S2/c29-28(30)31-15-8-13-21(25(37)26-33-20-11-4-5-14-23(20)41-26)32-24(36)17-35-16-7-6-12-22(27(35)38)34-42(39,40)18-19-9-2-1-3-10-19/h1-5,9-11,14,21-22,34H,6-8,12-13,15-18H2,(H,32,36)(H4,29,30,31)/t21-,22-/m0/s1
InChIKeyMDBXQFDKFPPSHT-VXKWHMMOSA-N
XLogP1.52
TPSA189.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.77
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide?
The IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide (CID 11410953) is N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide is NC(N)=NCCC[C@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide?
The InChIKey is MDBXQFDKFPPSHT-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H35N7O5S2/c29-28(30)31-15-8-13-21(25(37)26-33-20-11-4-5-14-23(20)41-26)32-24(36)17-35-16-7-6-12-22(27(35)38)34-42(39,40)18-19-9-2-1-3-10-19/h1-5,9-11,14,21-22,34H,6-8,12-13,15-18H2,(H,32,36)(H4,29,30,31)/t21-,22-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide?
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide has a molecular weight of 613.77 g/mol, XLogP of 1.52, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide is sourced from PubChem (CID 11410953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).