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

C29H36N8O5S — CID 135169329

IUPAC(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C29H36N8O5S/c1-17(38)34-21(13-14-24(30)39)26(41)36-22(16-18-8-3-2-4-9-18)27(42)35-20(11-7-15-33-29(31)32)25(40)28-37-19-10-5-6-12-23(19)43-28/h2-6,8-10,12,20-22H,7,11,13-16H2,1H3,(H2,30,39)(H,34,38)(H,35,42)(H,36,41)(H4,31,32,33)/t20-,21-,22-/m0/s1
InChIKeyWWUOOSJKTRFWDJ-FKBYEOEOSA-N
MW608.73 g/mol
LogP0.52
Rot. Bonds16

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

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide (PubChem CID 135169329) has the molecular formula C29H36N8O5S and a molecular weight of 608.73 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide
PubChem CID135169329
Molecular FormulaC29H36N8O5S
Molecular Weight608.73 g/mol
Exact Mass608.25
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C29H36N8O5S/c1-17(38)34-21(13-14-24(30)39)26(41)36-22(16-18-8-3-2-4-9-18)27(42)35-20(11-7-15-33-29(31)32)25(40)28-37-19-10-5-6-12-23(19)43-28/h2-6,8-10,12,20-22H,7,11,13-16H2,1H3,(H2,30,39)(H,34,38)(H,35,42)(H,36,41)(H4,31,32,33)/t20-,21-,22-/m0/s1
InChIKeyWWUOOSJKTRFWDJ-FKBYEOEOSA-N
XLogP0.52
TPSA224.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 50.52
H-Bond Donors ≤ 56
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 (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide (CID 135169329) is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide is CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide?
The InChIKey is WWUOOSJKTRFWDJ-FKBYEOEOSA-N. The full InChI is InChI=1S/C29H36N8O5S/c1-17(38)34-21(13-14-24(30)39)26(41)36-22(16-18-8-3-2-4-9-18)27(42)35-20(11-7-15-33-29(31)32)25(40)28-37-19-10-5-6-12-23(19)43-28/h2-6,8-10,12,20-22H,7,11,13-16H2,1H3,(H2,30,39)(H,34,38)(H,35,42)(H,36,41)(H4,31,32,33)/t20-,21-,22-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide?
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide has a molecular weight of 608.73 g/mol, XLogP of 0.52, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide is sourced from PubChem (CID 135169329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).