(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide

C33H38N8O5S2 — CID 10349678

IUPAC(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIInChI=1S/C33H38N8O5S2/c34-33(35)38-16-8-14-26(29(42)32-37-17-18-47-32)39-30(43)27(20-25-13-7-15-36-21-25)40-31(44)28(19-23-9-3-1-4-10-23)41-48(45,46)22-24-11-5-2-6-12-24/h1-7,9-13,15,17-18,21,26-28,41H,8,14,16,19-20,22H2,(H,39,43)(H,40,44)(H4,34,35,38)/t26-,27-,28+/m0/s1
InChIKeyRMBZABLUXSWSNA-HZFUHODCSA-N
MW690.85 g/mol
LogP1.72
Rot. Bonds18

About (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide

(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide (PubChem CID 10349678) has the molecular formula C33H38N8O5S2 and a molecular weight of 690.85 g/mol. Its IUPAC name is (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide
PubChem CID10349678
Molecular FormulaC33H38N8O5S2
Molecular Weight690.85 g/mol
Exact Mass690.24
IUPAC Name(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIInChI=1S/C33H38N8O5S2/c34-33(35)38-16-8-14-26(29(42)32-37-17-18-47-32)39-30(43)27(20-25-13-7-15-36-21-25)40-31(44)28(19-23-9-3-1-4-10-23)41-48(45,46)22-24-11-5-2-6-12-24/h1-7,9-13,15,17-18,21,26-28,41H,8,14,16,19-20,22H2,(H,39,43)(H,40,44)(H4,34,35,38)/t26-,27-,28+/m0/s1
InChIKeyRMBZABLUXSWSNA-HZFUHODCSA-N
XLogP1.72
TPSA211.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.85
LogP ≤ 51.72
H-Bond Donors ≤ 55
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'}

Analyze (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide with MolForge

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Related Compounds

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CID 16098908
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide (CID 10349678) is (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide is NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1.
What is the InChIKey of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide?
The InChIKey is RMBZABLUXSWSNA-HZFUHODCSA-N. The full InChI is InChI=1S/C33H38N8O5S2/c34-33(35)38-16-8-14-26(29(42)32-37-17-18-47-32)39-30(43)27(20-25-13-7-15-36-21-25)40-31(44)28(19-23-9-3-1-4-10-23)41-48(45,46)22-24-11-5-2-6-12-24/h1-7,9-13,15,17-18,21,26-28,41H,8,14,16,19-20,22H2,(H,39,43)(H,40,44)(H4,34,35,38)/t26-,27-,28+/m0/s1.
What are the key properties of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide?
(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide has a molecular weight of 690.85 g/mol, XLogP of 1.72, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 10349678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).