1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

C136H174N18O32 — CID 158842375

IUPAC1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1OC.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(N)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](N)C(C)C)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C47H60N6O11.C42H52N6O9.C33H41N3O10.C14H21N3O2/c1-10-12-13-14-23-61-45(58)53-40(48)31-17-19-32(20-18-31)50-41(54)35-24-30(11-2)37(60-9)25-34(35)33-21-22-36(42(55)49-26-29-15-16-29)51-39(33)44(57)63-28(5)62-43(56)38(27(3)4)52-46(59)64-47(6,7)8;1-7-9-10-11-20-55-42(53)48-37(44)28-14-16-29(17-15-28)46-38(49)32-21-27(8-2)34(54-6)22-31(32)30-18-19-33(39(50)45-23-26-12-13-26)47-36(30)41(52)57-25(5)56-40(51)35(43)24(3)4;1-9-20-14-23(29(38)39)22(15-25(20)43-8)21-12-13-24(28(37)34-16-19-10-11-19)35-27(21)31(41)45-18(4)44-30(40)26(17(2)3)36-32(42)46-33(5,6)7;1-2-3-4-5-10-19-14(18)17-13(16)11-6-8-12(15)9-7-11/h11,17-22,24-25,27-29,38H,2,10,12-16,23,26H2,1,3-9H3,(H,49,55)(H,50,54)(H,52,59)(H2,48,53,58);8,14-19,21-22,24-26,35H,2,7,9-13,20,23,43H2,1,3-6H3,(H,45,50)(H,46,49)(H2,44,48,53);9,12-15,17-19,26H,1,10-11,16H2,2-8H3,(H,34,37)(H,36,42)(H,38,39);6-9H,2-5,10,15H2,1H3,(H2,16,17,18)/t28?,38-;25?,35-;18?,26-;/m000./s1
InChIKeyIYKGHBJEMDDHCE-BBWQILOFSA-N
MW2572.98 g/mol
LogP22.21
Rot. Bonds58

About 1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (PubChem CID 158842375) has the molecular formula C136H174N18O32 and a molecular weight of 2572.98 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
PubChem CID158842375
Molecular FormulaC136H174N18O32
Molecular Weight2572.98 g/mol
Exact Mass2571.25
IUPAC Name1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1OC.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(N)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](N)C(C)C)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C47H60N6O11.C42H52N6O9.C33H41N3O10.C14H21N3O2/c1-10-12-13-14-23-61-45(58)53-40(48)31-17-19-32(20-18-31)50-41(54)35-24-30(11-2)37(60-9)25-34(35)33-21-22-36(42(55)49-26-29-15-16-29)51-39(33)44(57)63-28(5)62-43(56)38(27(3)4)52-46(59)64-47(6,7)8;1-7-9-10-11-20-55-42(53)48-37(44)28-14-16-29(17-15-28)46-38(49)32-21-27(8-2)34(54-6)22-31(32)30-18-19-33(39(50)45-23-26-12-13-26)47-36(30)41(52)57-25(5)56-40(51)35(43)24(3)4;1-9-20-14-23(29(38)39)22(15-25(20)43-8)21-12-13-24(28(37)34-16-19-10-11-19)35-27(21)31(41)45-18(4)44-30(40)26(17(2)3)36-32(42)46-33(5,6)7;1-2-3-4-5-10-19-14(18)17-13(16)11-6-8-12(15)9-7-11/h11,17-22,24-25,27-29,38H,2,10,12-16,23,26H2,1,3-9H3,(H,49,55)(H,50,54)(H,52,59)(H2,48,53,58);8,14-19,21-22,24-26,35H,2,7,9-13,20,23,43H2,1,3-6H3,(H,45,50)(H,46,49)(H2,44,48,53);9,12-15,17-19,26H,1,10-11,16H2,2-8H3,(H,34,37)(H,36,42)(H,38,39);6-9H,2-5,10,15H2,1H3,(H2,16,17,18)/t28?,38-;25?,35-;18?,26-;/m000./s1
InChIKeyIYKGHBJEMDDHCE-BBWQILOFSA-N
XLogP22.21
TPSA722.20 Ų
H-Bond Donors16
H-Bond Acceptors39
Rotatable Bonds58
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002572.98
LogP ≤ 522.21
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate with MolForge

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Related Compounds

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-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-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 142339286
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
(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
[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339485
3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid
CID 142339268
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
[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 142339303
3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride
CID 142339529
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
2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypropoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
CID 155070305

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The IUPAC name of 1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (CID 158842375) is 1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.
What is the SMILES notation for 1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The canonical SMILES for 1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1OC.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(N)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](N)C(C)C)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of 1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The InChIKey is IYKGHBJEMDDHCE-BBWQILOFSA-N. The full InChI is InChI=1S/C47H60N6O11.C42H52N6O9.C33H41N3O10.C14H21N3O2/c1-10-12-13-14-23-61-45(58)53-40(48)31-17-19-32(20-18-31)50-41(54)35-24-30(11-2)37(60-9)25-34(35)33-21-22-36(42(55)49-26-29-15-16-29)51-39(33)44(57)63-28(5)62-43(56)38(27(3)4)52-46(59)64-47(6,7)8;1-7-9-10-11-20-55-42(53)48-37(44)28-14-16-29(17-15-28)46-38(49)32-21-27(8-2)34(54-6)22-31(32)30-18-19-33(39(50)45-23-26-12-13-26)47-36(30)41(52)57-25(5)56-40(51)35(43)24(3)4;1-9-20-14-23(29(38)39)22(15-25(20)43-8)21-12-13-24(28(37)34-16-19-10-11-19)35-27(21)31(41)45-18(4)44-30(40)26(17(2)3)36-32(42)46-33(5,6)7;1-2-3-4-5-10-19-14(18)17-13(16)11-6-8-12(15)9-7-11/h11,17-22,24-25,27-29,38H,2,10,12-16,23,26H2,1,3-9H3,(H,49,55)(H,50,54)(H,52,59)(H2,48,53,58);8,14-19,21-22,24-26,35H,2,7,9-13,20,23,43H2,1,3-6H3,(H,45,50)(H,46,49)(H2,44,48,53);9,12-15,17-19,26H,1,10-11,16H2,2-8H3,(H,34,37)(H,36,42)(H,38,39);6-9H,2-5,10,15H2,1H3,(H2,16,17,18)/t28?,38-;25?,35-;18?,26-;/m000./s1.
What are the key properties of 1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate has a molecular weight of 2572.98 g/mol, XLogP of 22.21, 58 rotatable bonds, 16 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 158842375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).