2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid

C147H193N15O20 — CID 159315426

IUPAC2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid
SMILESCC(C(=O)OC(C)(C)C)[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C3CCCCC3)ccc2c1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)ccc2c1)C1CCCCC1.O=C(O)c1ccc2ccccc2c1.O=C=O
InChIInChI=1S/C73H101N7O10.C62H84N8O6.C11H8O2.CO2/c1-49(50(2)70(87)89-72(4,5)6)64(81)74-62(54-29-19-13-20-30-54)68(85)79-41-23-33-60(79)47-77(43-39-52-25-15-11-16-26-52)66(83)58-37-35-57-46-59(38-36-56(57)45-58)67(84)78(44-40-53-27-17-12-18-28-53)48-61-34-24-42-80(61)69(86)63(55-31-21-14-22-32-55)75-65(82)51(3)76(10)71(88)90-73(7,8)9;1-43(63-3)57(71)65-55(47-23-13-7-14-24-47)61(75)69-35-17-27-53(69)41-67(37-33-45-19-9-5-10-20-45)59(73)51-31-29-50-40-52(32-30-49(50)39-51)60(74)68(38-34-46-21-11-6-12-22-46)42-54-28-18-36-70(54)62(76)56(48-25-15-8-16-26-48)66-58(72)44(2)64-4;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;2-1-3/h11-12,15-18,25-28,35-38,45-46,49-51,54-55,60-63H,13-14,19-24,29-34,39-44,47-48H2,1-10H3,(H,74,81)(H,75,82);5-6,9-12,19-22,29-32,39-40,43-44,47-48,53-56,63-64H,7-8,13-18,23-28,33-38,41-42H2,1-4H3,(H,65,71)(H,66,72);1-7H,(H,12,13);/t49-,50?,51+,60+,61+,62+,63+;43-,44-,53-,54-,55-,56-;;/m10../s1
InChIKeyLDBOKEBPGWIXDS-GJXVSHOESA-N
MW2490.25 g/mol
LogP20.68
Rot. Bonds46

About 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid

2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid (PubChem CID 159315426) has the molecular formula C147H193N15O20 and a molecular weight of 2490.25 g/mol. Its IUPAC name is 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid
PubChem CID159315426
Molecular FormulaC147H193N15O20
Molecular Weight2490.25 g/mol
Exact Mass2488.45
IUPAC Name2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid
SMILESCC(C(=O)OC(C)(C)C)[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C3CCCCC3)ccc2c1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)ccc2c1)C1CCCCC1.O=C(O)c1ccc2ccccc2c1.O=C=O
InChIInChI=1S/C73H101N7O10.C62H84N8O6.C11H8O2.CO2/c1-49(50(2)70(87)89-72(4,5)6)64(81)74-62(54-29-19-13-20-30-54)68(85)79-41-23-33-60(79)47-77(43-39-52-25-15-11-16-26-52)66(83)58-37-35-57-46-59(38-36-56(57)45-58)67(84)78(44-40-53-27-17-12-18-28-53)48-61-34-24-42-80(61)69(86)63(55-31-21-14-22-32-55)75-65(82)51(3)76(10)71(88)90-73(7,8)9;1-43(63-3)57(71)65-55(47-23-13-7-14-24-47)61(75)69-35-17-27-53(69)41-67(37-33-45-19-9-5-10-20-45)59(73)51-31-29-50-40-52(32-30-49(50)39-51)60(74)68(38-34-46-21-11-6-12-22-46)42-54-28-18-36-70(54)62(76)56(48-25-15-8-16-26-48)66-58(72)44(2)64-4;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;2-1-3/h11-12,15-18,25-28,35-38,45-46,49-51,54-55,60-63H,13-14,19-24,29-34,39-44,47-48H2,1-10H3,(H,74,81)(H,75,82);5-6,9-12,19-22,29-32,39-40,43-44,47-48,53-56,63-64H,7-8,13-18,23-28,33-38,41-42H2,1-4H3,(H,65,71)(H,66,72);1-7H,(H,12,13);/t49-,50?,51+,60+,61+,62+,63+;43-,44-,53-,54-,55-,56-;;/m10../s1
InChIKeyLDBOKEBPGWIXDS-GJXVSHOESA-N
XLogP20.68
TPSA430.22 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds46
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002490.25
LogP ≤ 520.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Analyze 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid with MolForge

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Related Compounds

4-[(4-Aminocyclohexyl)methyl]cyclohexan-1-amine;5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 159300299
tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate
CID 58341059
1-[[(5S)-5-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]carbamoyl]naphthalene-2-carboxylic acid
CID 88152255
(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 90141156
4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[1-[3-[3-[1-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carbonyl]amino]-2-(naphthalen-2-ylmethoxy)ethyl]phenyl]phenyl]-2-octoxyethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-octoxy-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 91540729
6,23-Bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid
CID 123228879
lithium;(2S)-N-(1-amino-2-hydroxy-4-methyl-1-oxopentan-3-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;3-amino-2-hydroxy-4-methylpentanamide;(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylate;methyl (2S)-pyrrolidine-2-carboxylate;naphthalene-2-carboxylic acid;hydroxide;hydrochloride
CID 157522745
bis(carbon dioxide);(2S)-2-[3-[carboxymethyl-[2-[[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]-methylamino]acetyl]amino]-2-oxopropyl]-6-[(3-methylbenzoyl)amino]hexanoic acid;(2S)-2-[3-[carboxymethyl-[2-[[2-[carboxymethyl-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexanecarbonyl]amino]acetyl]-methylamino]acetyl]amino]-2-oxopropyl]-6-[(3-methylbenzoyl)amino]hexanoic acid;(3R,7R,11S)-7-(carboxymethyl)-3-[2-[carboxymethyl-[4-[(3-methylbenzoyl)amino]butyl]amino]-2-oxoethyl]-11-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]-2-oxoethyl]-5,9-dioxotridecanedioic acid;(3R,7R,11S)-7-(carboxymethyl)-3-[2-[carboxymethyl-[4-[(3-methylbenzoyl)amino]butyl]amino]-2-oxoethyl]-11-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-oxoethyl]-5,9-dioxotridecanedioic acid
CID 157705613
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide;tert-butyl (3S)-3-cyclohexyl-4-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 157898660
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid
CID 158090009
tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid
CID 158090011
tert-butyl N-[(2S)-1-[[(2S)-1-(6-amino-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-4-methylnaphthalene-1-carboxamide;4-methylnaphthalene-1-carboxylic acid
CID 158620296

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid?
The IUPAC name of 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid (CID 159315426) is 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid.
What is the SMILES notation for 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid?
The canonical SMILES for 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid is CC(C(=O)OC(C)(C)C)[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C3CCCCC3)ccc2c1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)ccc2c1)C1CCCCC1.O=C(O)c1ccc2ccccc2c1.O=C=O.
What is the InChIKey of 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid?
The InChIKey is LDBOKEBPGWIXDS-GJXVSHOESA-N. The full InChI is InChI=1S/C73H101N7O10.C62H84N8O6.C11H8O2.CO2/c1-49(50(2)70(87)89-72(4,5)6)64(81)74-62(54-29-19-13-20-30-54)68(85)79-41-23-33-60(79)47-77(43-39-52-25-15-11-16-26-52)66(83)58-37-35-57-46-59(38-36-56(57)45-58)67(84)78(44-40-53-27-17-12-18-28-53)48-61-34-24-42-80(61)69(86)63(55-31-21-14-22-32-55)75-65(82)51(3)76(10)71(88)90-73(7,8)9;1-43(63-3)57(71)65-55(47-23-13-7-14-24-47)61(75)69-35-17-27-53(69)41-67(37-33-45-19-9-5-10-20-45)59(73)51-31-29-50-40-52(32-30-49(50)39-51)60(74)68(38-34-46-21-11-6-12-22-46)42-54-28-18-36-70(54)62(76)56(48-25-15-8-16-26-48)66-58(72)44(2)64-4;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;2-1-3/h11-12,15-18,25-28,35-38,45-46,49-51,54-55,60-63H,13-14,19-24,29-34,39-44,47-48H2,1-10H3,(H,74,81)(H,75,82);5-6,9-12,19-22,29-32,39-40,43-44,47-48,53-56,63-64H,7-8,13-18,23-28,33-38,41-42H2,1-4H3,(H,65,71)(H,66,72);1-7H,(H,12,13);/t49-,50?,51+,60+,61+,62+,63+;43-,44-,53-,54-,55-,56-;;/m10../s1.
What are the key properties of 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid?
2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid has a molecular weight of 2490.25 g/mol, XLogP of 20.68, 46 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide;tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate;carbon dioxide;naphthalene-2-carboxylic acid is sourced from PubChem (CID 159315426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).