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

C24H35N9O6S — CID 118720343

IUPAC(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]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](CCC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C24H35N9O6S/c1-12(30-22(39)16(8-9-18(26)35)32-21(38)13(25)11-34)20(37)31-15(6-4-10-29-24(27)28)19(36)23-33-14-5-2-3-7-17(14)40-23/h2-3,5,7,12-13,15-16,34H,4,6,8-11,25H2,1H3,(H2,26,35)(H,30,39)(H,31,37)(H,32,38)(H4,27,28,29)/t12-,13-,15-,16-/m0/s1
InChIKeyDXBXFMGUSXIICV-SDADXPQNSA-N
MW577.67 g/mol
LogP-2.41
Rot. Bonds16

About (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]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-[[(2S)-2-amino-3-hydroxypropanoyl]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 118720343) has the molecular formula C24H35N9O6S and a molecular weight of 577.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]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-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
PubChem CID118720343
Molecular FormulaC24H35N9O6S
Molecular Weight577.67 g/mol
Exact Mass577.24
IUPAC Name(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]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](CCC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C24H35N9O6S/c1-12(30-22(39)16(8-9-18(26)35)32-21(38)13(25)11-34)20(37)31-15(6-4-10-29-24(27)28)19(36)23-33-14-5-2-3-7-17(14)40-23/h2-3,5,7,12-13,15-16,34H,4,6,8-11,25H2,1H3,(H2,26,35)(H,30,39)(H,31,37)(H,32,38)(H4,27,28,29)/t12-,13-,15-,16-/m0/s1
InChIKeyDXBXFMGUSXIICV-SDADXPQNSA-N
XLogP-2.41
TPSA271.00 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 5-2.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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-[[(2S)-2-amino-3-hydroxypropanoyl]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-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide (CID 118720343) is (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]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-[[(2S)-2-amino-3-hydroxypropanoyl]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-[[(2S)-2-amino-3-hydroxypropanoyl]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](CCC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]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 DXBXFMGUSXIICV-SDADXPQNSA-N. The full InChI is InChI=1S/C24H35N9O6S/c1-12(30-22(39)16(8-9-18(26)35)32-21(38)13(25)11-34)20(37)31-15(6-4-10-29-24(27)28)19(36)23-33-14-5-2-3-7-17(14)40-23/h2-3,5,7,12-13,15-16,34H,4,6,8-11,25H2,1H3,(H2,26,35)(H,30,39)(H,31,37)(H,32,38)(H4,27,28,29)/t12-,13-,15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]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-[[(2S)-2-amino-3-hydroxypropanoyl]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 577.67 g/mol, XLogP of -2.41, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]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 118720343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).