(2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide

C33H45N11O5S — CID 135169308

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide
SMILESNC(=O)CC[C@H](NC(=O)CCCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C33H45N11O5S/c34-26(45)16-15-23(41-27(46)14-6-7-17-39-32(35)36)29(48)43-24(19-20-9-2-1-3-10-20)30(49)42-22(12-8-18-40-33(37)38)28(47)31-44-21-11-4-5-13-25(21)50-31/h1-5,9-11,13,22-24H,6-8,12,14-19H2,(H2,34,45)(H,41,46)(H,42,49)(H,43,48)(H4,35,36,39)(H4,37,38,40)/t22-,23-,24-/m0/s1
InChIKeySVQVKRDZZDWOGY-HJOGWXRNSA-N
MW707.86 g/mol
LogP-0.06
Rot. Bonds21

About (2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide (PubChem CID 135169308) has the molecular formula C33H45N11O5S and a molecular weight of 707.86 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide
PubChem CID135169308
Molecular FormulaC33H45N11O5S
Molecular Weight707.86 g/mol
Exact Mass707.33
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide
SMILESNC(=O)CC[C@H](NC(=O)CCCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C33H45N11O5S/c34-26(45)16-15-23(41-27(46)14-6-7-17-39-32(35)36)29(48)43-24(19-20-9-2-1-3-10-20)30(49)42-22(12-8-18-40-33(37)38)28(47)31-44-21-11-4-5-13-25(21)50-31/h1-5,9-11,13,22-24H,6-8,12,14-19H2,(H2,34,45)(H,41,46)(H,42,49)(H,43,48)(H4,35,36,39)(H4,37,38,40)/t22-,23-,24-/m0/s1
InChIKeySVQVKRDZZDWOGY-HJOGWXRNSA-N
XLogP-0.06
TPSA289.15 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 5-0.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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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Related Compounds

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 9850077
Rwj-50353
CID 9872263
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11444632
inhibitor 1 [Colombo et al., 2012]
CID 70689167
Ms-QFR-Kbt
CID 135169285
Rwj-51084
CID 5289320
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11227031
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 11365611
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646580
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646582
2-{[(2R)-1-[(2S)-2-{[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino}acetic acid
CID 23646586
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 23646588

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide (CID 135169308) is (2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide is NC(=O)CC[C@H](NC(=O)CCCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide?
The InChIKey is SVQVKRDZZDWOGY-HJOGWXRNSA-N. The full InChI is InChI=1S/C33H45N11O5S/c34-26(45)16-15-23(41-27(46)14-6-7-17-39-32(35)36)29(48)43-24(19-20-9-2-1-3-10-20)30(49)42-22(12-8-18-40-33(37)38)28(47)31-44-21-11-4-5-13-25(21)50-31/h1-5,9-11,13,22-24H,6-8,12,14-19H2,(H2,34,45)(H,41,46)(H,42,49)(H,43,48)(H4,35,36,39)(H4,37,38,40)/t22-,23-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide?
(2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide has a molecular weight of 707.86 g/mol, XLogP of -0.06, 21 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide is sourced from PubChem (CID 135169308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).