tert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C48H58N6O14 — CID 155070308

IUPACtert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILES[H]/N=C(/NC(=O)OC[C@H]1[C@@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O[C@H](C)OC(=O)OC(C)C)cc1
InChIInChI=1S/C48H58N6O14/c1-11-28-20-33(32(21-36(28)61-10)31-18-19-34(42(56)50-22-27-12-13-27)52-38(31)43(57)64-26(4)65-46(60)63-25(2)3)41(55)51-30-16-14-29(15-17-30)40(49)53-44(58)62-24-35-39-37(66-48(8,9)67-39)23-54(35)45(59)68-47(5,6)7/h11,14-21,25-27,35,37,39H,1,12-13,22-24H2,2-10H3,(H,50,56)(H,51,55)(H2,49,53,58)/t26-,35-,37-,39-/m0/s1
InChIKeyGWRVMBLIOHSEHW-NNBDHIJKSA-N
MW943.02 g/mol
LogP7.05
Rot. Bonds15

About tert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 155070308) has the molecular formula C48H58N6O14 and a molecular weight of 943.02 g/mol. Its IUPAC name is tert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID155070308
Molecular FormulaC48H58N6O14
Molecular Weight943.02 g/mol
Exact Mass942.40
IUPAC Nametert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILES[H]/N=C(/NC(=O)OC[C@H]1[C@@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O[C@H](C)OC(=O)OC(C)C)cc1
InChIInChI=1S/C48H58N6O14/c1-11-28-20-33(32(21-36(28)61-10)31-18-19-34(42(56)50-22-27-12-13-27)52-38(31)43(57)64-26(4)65-46(60)63-25(2)3)41(55)51-30-16-14-29(15-17-30)40(49)53-44(58)62-24-35-39-37(66-48(8,9)67-39)23-54(35)45(59)68-47(5,6)7/h11,14-21,25-27,35,37,39H,1,12-13,22-24H2,2-10H3,(H,50,56)(H,51,55)(H2,49,53,58)/t26-,35-,37-,39-/m0/s1
InChIKeyGWRVMBLIOHSEHW-NNBDHIJKSA-N
XLogP7.05
TPSA252.33 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.02
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid
CID 142339268
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
CID 142339626
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-(2-morpholin-4-ylethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339539
(2S)-5-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]-2-hydroxypentanoic acid
CID 142339368
1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339519
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339630
1-carboxyoxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 142339559
1-[(2S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339321
methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339605
1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 142339286
6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid
CID 142339437
1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479890

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 155070308) is tert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is [H]/N=C(/NC(=O)OC[C@H]1[C@@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O[C@H](C)OC(=O)OC(C)C)cc1.
What is the InChIKey of tert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is GWRVMBLIOHSEHW-NNBDHIJKSA-N. The full InChI is InChI=1S/C48H58N6O14/c1-11-28-20-33(32(21-36(28)61-10)31-18-19-34(42(56)50-22-27-12-13-27)52-38(31)43(57)64-26(4)65-46(60)63-25(2)3)41(55)51-30-16-14-29(15-17-30)40(49)53-44(58)62-24-35-39-37(66-48(8,9)67-39)23-54(35)45(59)68-47(5,6)7/h11,14-21,25-27,35,37,39H,1,12-13,22-24H2,2-10H3,(H,50,56)(H,51,55)(H2,49,53,58)/t26-,35-,37-,39-/m0/s1.
What are the key properties of tert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 943.02 g/mol, XLogP of 7.05, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4S,6aS)-4-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[(1S)-1-propan-2-yloxycarbonyloxyethoxy]carbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 155070308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).