tert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate

C32H47N7O7S — CID 171561689

IUPACtert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate
SMILESC=Nc1cc(C=O)cc(OCCCS(C)=NC(=O)OCC)c1N(C/C=C/CNC(=O)OC(C)(C)C)CNC(=O)c1cc(C)nn1CC
InChIInChI=1S/C32H47N7O7S/c1-9-39-26(18-23(3)36-39)29(41)35-22-38(15-12-11-14-34-30(42)46-32(4,5)6)28-25(33-7)19-24(21-40)20-27(28)45-16-13-17-47(8)37-31(43)44-10-2/h11-12,18-21H,7,9-10,13-17,22H2,1-6,8H3,(H,34,42)(H,35,41)/b12-11+
InChIKeyZGVSGMSEUHWLEJ-VAWYXSNFSA-N
MW673.84 g/mol
LogP4.99
Rot. Bonds17

About tert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate (PubChem CID 171561689) has the molecular formula C32H47N7O7S and a molecular weight of 673.84 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate
PubChem CID171561689
Molecular FormulaC32H47N7O7S
Molecular Weight673.84 g/mol
Exact Mass673.33
IUPAC Nametert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate
SMILESC=Nc1cc(C=O)cc(OCCCS(C)=NC(=O)OCC)c1N(C/C=C/CNC(=O)OC(C)(C)C)CNC(=O)c1cc(C)nn1CC
InChIInChI=1S/C32H47N7O7S/c1-9-39-26(18-23(3)36-39)29(41)35-22-38(15-12-11-14-34-30(42)46-32(4,5)6)28-25(33-7)19-24(21-40)20-27(28)45-16-13-17-47(8)37-31(43)44-10-2/h11-12,18-21H,7,9-10,13-17,22H2,1-6,8H3,(H,34,42)(H,35,41)/b12-11+
InChIKeyZGVSGMSEUHWLEJ-VAWYXSNFSA-N
XLogP4.99
TPSA165.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.84
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(E)-3-[3-amino-5-carbamoyl-2-[[(E)-4-[N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]phenoxy]prop-1-enyl]phenyl]carbamate;methanamine
CID 171561528
tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate
CID 178003520
N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 178003468
tert-butyl N-[(E)-1-amino-3-[(E)-4-[3-[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-(methylideneamino)-6-(3-methylsulfanylpropoxy)anilino]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]carbamate
CID 171561574
(Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde
CID 178003502
N-[[N-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-(methylideneamino)-6-(3-sulfanylpropoxy)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine
CID 178003767
4-[2-[[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]amino]-5-carbamoyl-3-(methylideneamino)phenoxy]butanoic acid
CID 171561696
tert-butyl N-[1-[3-[3-amino-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formylphenoxy]propyl]piperidin-4-yl]carbamate
CID 178003378
tert-butyl N-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanylpropoxy)benzimidazol-1-yl]but-2-enyl]carbamate;ethyl formate;methanamine
CID 171561248
tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]carbamate
CID 164588020
N-(5-chloro-2,2-dimethylpentyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 114149579
tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate
CID 155456512

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate (CID 171561689) is tert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate is C=Nc1cc(C=O)cc(OCCCS(C)=NC(=O)OCC)c1N(C/C=C/CNC(=O)OC(C)(C)C)CNC(=O)c1cc(C)nn1CC.
What is the InChIKey of tert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate?
The InChIKey is ZGVSGMSEUHWLEJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C32H47N7O7S/c1-9-39-26(18-23(3)36-39)29(41)35-22-38(15-12-11-14-34-30(42)46-32(4,5)6)28-25(33-7)19-24(21-40)20-27(28)45-16-13-17-47(8)37-31(43)44-10-2/h11-12,18-21H,7,9-10,13-17,22H2,1-6,8H3,(H,34,42)(H,35,41)/b12-11+.
What are the key properties of tert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate has a molecular weight of 673.84 g/mol, XLogP of 4.99, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate is sourced from PubChem (CID 171561689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).