4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate

C28H39N7O6 — CID 142017052

IUPAC4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=N/CCOC(=O)NCCCCOC(=O)c1ccccc1)/N=N/N
InChIInChI=1S/C28H39N7O6/c1-28(2,29)26(37)33-23(20-39-19-21-11-5-3-6-12-21)24(34-35-30)31-16-18-41-27(38)32-15-9-10-17-40-25(36)22-13-7-4-8-14-22/h3-8,11-14,23H,9-10,15-20,29H2,1-2H3,(H,32,38)(H,33,37)(H2,30,31,34)/t23-/m1/s1
InChIKeyBAMBJPMMBGBFCZ-HSZRJFAPSA-N
MW569.66 g/mol
LogP2.51
Rot. Bonds16

About 4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate

4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate (PubChem CID 142017052) has the molecular formula C28H39N7O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate.

Molecular Properties

Compound Name4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate
PubChem CID142017052
Molecular FormulaC28H39N7O6
Molecular Weight569.66 g/mol
Exact Mass569.30
IUPAC Name4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=N/CCOC(=O)NCCCCOC(=O)c1ccccc1)/N=N/N
InChIInChI=1S/C28H39N7O6/c1-28(2,29)26(37)33-23(20-39-19-21-11-5-3-6-12-21)24(34-35-30)31-16-18-41-27(38)32-15-9-10-17-40-25(36)22-13-7-4-8-14-22/h3-8,11-14,23H,9-10,15-20,29H2,1-2H3,(H,32,38)(H,33,37)(H2,30,31,34)/t23-/m1/s1
InChIKeyBAMBJPMMBGBFCZ-HSZRJFAPSA-N
XLogP2.51
TPSA192.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl benzoate;2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate;methane
CID 161302243
4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl benzoate;4-[2-[5-[(1S)-1-[[2-methyl-2-(methylamino)propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl benzoate;hydrochloride
CID 157267382
2-amino-2-methyl-N-(4-phenylmethoxybutyl)propanamide
CID 119311846
2-[5-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,3-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate
CID 23563190
2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate
CID 76841652
2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate
CID 23730340
4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride
CID 162031130
butyl N-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]carbamate
CID 156757449
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
2-amino-2-methyl-N-(1-oxo-3-phenylmethoxypropan-2-yl)propanamide
CID 56998841
2-(butoxycarbonylamino)ethyl benzoate
CID 570837
2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 67692676

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate?
The IUPAC name of 4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate (CID 142017052) is 4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate.
What is the SMILES notation for 4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate?
The canonical SMILES for 4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=N/CCOC(=O)NCCCCOC(=O)c1ccccc1)/N=N/N.
What is the InChIKey of 4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate?
The InChIKey is BAMBJPMMBGBFCZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H39N7O6/c1-28(2,29)26(37)33-23(20-39-19-21-11-5-3-6-12-21)24(34-35-30)31-16-18-41-27(38)32-15-9-10-17-40-25(36)22-13-7-4-8-14-22/h3-8,11-14,23H,9-10,15-20,29H2,1-2H3,(H,32,38)(H,33,37)(H2,30,31,34)/t23-/m1/s1.
What are the key properties of 4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate?
4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate has a molecular weight of 569.66 g/mol, XLogP of 2.51, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate is sourced from PubChem (CID 142017052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).