4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane

C92H118BrN13O13 — CID 161172511

IUPAC4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane
SMILESC.CCc1cc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2NC(=O)c2cc(-c3ccc(C(=O)O)cc3)cnc2N)ccc1C.CCc1cc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2NC(=O)c2cc(Br)cnc2N)ccc1C.CCc1cc(CO[C@H]2CNC[C@@H]2NC(=O)c2cc(-c3ccc(C(=O)CC4CCN(C)CC4)cc3)cnc2N)ccc1C
InChIInChI=1S/C34H43N5O3.C32H38N4O6.C25H33BrN4O4.CH4/c1-4-25-15-24(6-5-22(25)2)21-42-32-20-36-19-30(32)38-34(41)29-17-28(18-37-33(29)35)26-7-9-27(10-8-26)31(40)16-23-11-13-39(3)14-12-23;1-6-21-13-20(8-7-19(21)2)18-41-27-17-36(31(40)42-32(3,4)5)16-26(27)35-29(37)25-14-24(15-34-28(25)33)22-9-11-23(12-10-22)30(38)39;1-6-17-9-16(8-7-15(17)2)14-33-21-13-30(24(32)34-25(3,4)5)12-20(21)29-23(31)19-10-18(26)11-28-22(19)27;/h5-10,15,17-18,23,30,32,36H,4,11-14,16,19-21H2,1-3H3,(H2,35,37)(H,38,41);7-15,26-27H,6,16-18H2,1-5H3,(H2,33,34)(H,35,37)(H,38,39);7-11,20-21H,6,12-14H2,1-5H3,(H2,27,28)(H,29,31);1H4/t30-,32-;26-,27-;20-,21-;/m000./s1
InChIKeyURJIYUOLBIBTJA-PCAHAVDRSA-N
MW1693.94 g/mol
LogP14.11
Rot. Bonds24

About 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane

4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane (PubChem CID 161172511) has the molecular formula C92H118BrN13O13 and a molecular weight of 1693.94 g/mol. Its IUPAC name is 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane.

Molecular Properties

Compound Name4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane
PubChem CID161172511
Molecular FormulaC92H118BrN13O13
Molecular Weight1693.94 g/mol
Exact Mass1691.82
IUPAC Name4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane
SMILESC.CCc1cc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2NC(=O)c2cc(-c3ccc(C(=O)O)cc3)cnc2N)ccc1C.CCc1cc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2NC(=O)c2cc(Br)cnc2N)ccc1C.CCc1cc(CO[C@H]2CNC[C@@H]2NC(=O)c2cc(-c3ccc(C(=O)CC4CCN(C)CC4)cc3)cnc2N)ccc1C
InChIInChI=1S/C34H43N5O3.C32H38N4O6.C25H33BrN4O4.CH4/c1-4-25-15-24(6-5-22(25)2)21-42-32-20-36-19-30(32)38-34(41)29-17-28(18-37-33(29)35)26-7-9-27(10-8-26)31(40)16-23-11-13-39(3)14-12-23;1-6-21-13-20(8-7-19(21)2)18-41-27-17-36(31(40)42-32(3,4)5)16-26(27)35-29(37)25-14-24(15-34-28(25)33)22-9-11-23(12-10-22)30(38)39;1-6-17-9-16(8-7-15(17)2)14-33-21-13-30(24(32)34-25(3,4)5)12-20(21)29-23(31)19-10-18(26)11-28-22(19)27;/h5-10,15,17-18,23,30,32,36H,4,11-14,16,19-21H2,1-3H3,(H2,35,37)(H,38,41);7-15,26-27H,6,16-18H2,1-5H3,(H2,33,34)(H,35,37)(H,38,39);7-11,20-21H,6,12-14H2,1-5H3,(H2,27,28)(H,29,31);1H4/t30-,32-;26-,27-;20-,21-;/m000./s1
InChIKeyURJIYUOLBIBTJA-PCAHAVDRSA-N
XLogP14.11
TPSA360.44 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001693.94
LogP ≤ 514.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane?
The IUPAC name of 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane (CID 161172511) is 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane.
What is the SMILES notation for 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane?
The canonical SMILES for 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane is C.CCc1cc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2NC(=O)c2cc(-c3ccc(C(=O)O)cc3)cnc2N)ccc1C.CCc1cc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2NC(=O)c2cc(Br)cnc2N)ccc1C.CCc1cc(CO[C@H]2CNC[C@@H]2NC(=O)c2cc(-c3ccc(C(=O)CC4CCN(C)CC4)cc3)cnc2N)ccc1C.
What is the InChIKey of 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane?
The InChIKey is URJIYUOLBIBTJA-PCAHAVDRSA-N. The full InChI is InChI=1S/C34H43N5O3.C32H38N4O6.C25H33BrN4O4.CH4/c1-4-25-15-24(6-5-22(25)2)21-42-32-20-36-19-30(32)38-34(41)29-17-28(18-37-33(29)35)26-7-9-27(10-8-26)31(40)16-23-11-13-39(3)14-12-23;1-6-21-13-20(8-7-19(21)2)18-41-27-17-36(31(40)42-32(3,4)5)16-26(27)35-29(37)25-14-24(15-34-28(25)33)22-9-11-23(12-10-22)30(38)39;1-6-17-9-16(8-7-15(17)2)14-33-21-13-30(24(32)34-25(3,4)5)12-20(21)29-23(31)19-10-18(26)11-28-22(19)27;/h5-10,15,17-18,23,30,32,36H,4,11-14,16,19-21H2,1-3H3,(H2,35,37)(H,38,41);7-15,26-27H,6,16-18H2,1-5H3,(H2,33,34)(H,35,37)(H,38,39);7-11,20-21H,6,12-14H2,1-5H3,(H2,27,28)(H,29,31);1H4/t30-,32-;26-,27-;20-,21-;/m000./s1.
What are the key properties of 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane?
4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane has a molecular weight of 1693.94 g/mol, XLogP of 14.11, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid;2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pyridine-3-carboxamide;tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate;methane is sourced from PubChem (CID 161172511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).