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

C21H30N8O4S — CID 70682854

IUPAC(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
SMILESC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C21H30N8O4S/c1-11(27-19(33)12(22)8-9-16(23)30)18(32)28-14(6-4-10-26-21(24)25)17(31)20-29-13-5-2-3-7-15(13)34-20/h2-3,5,7,11-12,14H,4,6,8-10,22H2,1H3,(H2,23,30)(H,27,33)(H,28,32)(H4,24,25,26)/t11-,12-,14-/m0/s1
InChIKeyFQROGHZFOUYCQG-OBJOEFQTSA-N
MW490.59 g/mol
LogP-0.89
Rot. Bonds13

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

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide (PubChem CID 70682854) has the molecular formula C21H30N8O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
PubChem CID70682854
Molecular FormulaC21H30N8O4S
Molecular Weight490.59 g/mol
Exact Mass490.21
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
SMILESC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C21H30N8O4S/c1-11(27-19(33)12(22)8-9-16(23)30)18(32)28-14(6-4-10-26-21(24)25)17(31)20-29-13-5-2-3-7-15(13)34-20/h2-3,5,7,11-12,14H,4,6,8-10,22H2,1H3,(H2,23,30)(H,27,33)(H,28,32)(H4,24,25,26)/t11-,12-,14-/m0/s1
InChIKeyFQROGHZFOUYCQG-OBJOEFQTSA-N
XLogP-0.89
TPSA221.67 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 5-0.89
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'}

Analyze (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide (CID 70682854) is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide is C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?
The InChIKey is FQROGHZFOUYCQG-OBJOEFQTSA-N. The full InChI is InChI=1S/C21H30N8O4S/c1-11(27-19(33)12(22)8-9-16(23)30)18(32)28-14(6-4-10-26-21(24)25)17(31)20-29-13-5-2-3-7-15(13)34-20/h2-3,5,7,11-12,14H,4,6,8-10,22H2,1H3,(H2,23,30)(H,27,33)(H,28,32)(H4,24,25,26)/t11-,12-,14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide has a molecular weight of 490.59 g/mol, XLogP of -0.89, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 70682854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).