N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide

C35H42N6O3S — CID 11331068

IUPACN-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide
SMILESCc1cccc(C(C)(C)CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)C(=O)CCc2ccccc2)c1
InChIInChI=1S/C35H42N6O3S/c1-24-11-9-14-26(21-24)35(2,3)23-41(31(43)19-18-25-12-5-4-6-13-25)22-30(42)39-28(16-10-20-38-34(36)37)32(44)33-40-27-15-7-8-17-29(27)45-33/h4-9,11-15,17,21,28H,10,16,18-20,22-23H2,1-3H3,(H,39,42)(H4,36,37,38)/t28-/m0/s1
InChIKeyURLAUDJYECFULL-NDEPHWFRSA-N
MW626.83 g/mol
LogP4.77
Rot. Bonds15

About N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide

N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide (PubChem CID 11331068) has the molecular formula C35H42N6O3S and a molecular weight of 626.83 g/mol. Its IUPAC name is N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide
PubChem CID11331068
Molecular FormulaC35H42N6O3S
Molecular Weight626.83 g/mol
Exact Mass626.30
IUPAC NameN-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide
SMILESCc1cccc(C(C)(C)CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)C(=O)CCc2ccccc2)c1
InChIInChI=1S/C35H42N6O3S/c1-24-11-9-14-26(21-24)35(2,3)23-41(31(43)19-18-25-12-5-4-6-13-25)22-30(42)39-28(16-10-20-38-34(36)37)32(44)33-40-27-15-7-8-17-29(27)45-33/h4-9,11-15,17,21,28H,10,16,18-20,22-23H2,1-3H3,(H,39,42)(H4,36,37,38)/t28-/m0/s1
InChIKeyURLAUDJYECFULL-NDEPHWFRSA-N
XLogP4.77
TPSA143.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.83
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide?
The IUPAC name of N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide (CID 11331068) is N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide is Cc1cccc(C(C)(C)CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)C(=O)CCc2ccccc2)c1.
What is the InChIKey of N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide?
The InChIKey is URLAUDJYECFULL-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H42N6O3S/c1-24-11-9-14-26(21-24)35(2,3)23-41(31(43)19-18-25-12-5-4-6-13-25)22-30(42)39-28(16-10-20-38-34(36)37)32(44)33-40-27-15-7-8-17-29(27)45-33/h4-9,11-15,17,21,28H,10,16,18-20,22-23H2,1-3H3,(H,39,42)(H4,36,37,38)/t28-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide?
N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide has a molecular weight of 626.83 g/mol, XLogP of 4.77, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide is sourced from PubChem (CID 11331068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).