bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride

C119H166Cl3N17O18 — CID 162122773

IUPACbis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(CCC(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC(=O)c2cccc(C(=O)O[C@H]3C[C@@H](C(=O)N[C@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C.Cl.Cl.Cl
InChIInChI=1S/C61H85N9O8.C58H78N8O10.3ClH/c1-36(62-9)54(73)67-52(60(3,4)5)58(77)69-34-39(31-48(69)56(75)65-46-23-15-19-40-17-11-13-21-44(40)46)32-50(71)42-28-25-38(26-29-42)27-30-51(72)64-43-33-49(57(76)66-47-24-16-20-41-18-12-14-22-45(41)47)70(35-43)59(78)53(61(6,7)8)68-55(74)37(2)63-10;1-33(59-9)49(67)63-47(57(3,4)5)53(71)65-31-39(29-45(65)51(69)61-43-26-16-20-35-18-11-13-24-41(35)43)75-55(73)37-22-15-23-38(28-37)56(74)76-40-30-46(52(70)62-44-27-17-21-36-19-12-14-25-42(36)44)66(32-40)54(72)48(58(6,7)8)64-50(68)34(2)60-10;;;/h11-14,17-18,21-22,25-26,28-29,36-37,39,43,46-49,52-53,62-63H,15-16,19-20,23-24,27,30-35H2,1-10H3,(H,64,72)(H,65,75)(H,66,76)(H,67,73)(H,68,74);11-15,18-19,22-25,28,33-34,39-40,43-48,59-60H,16-17,20-21,26-27,29-32H2,1-10H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68);3*1H/t36-,37-,39+,43-,46+,47+,48-,49-,52+,53+;33-,34-,39-,40-,43-,44-,45-,46-,47+,48+;;;/m00.../s1
InChIKeyKHVNMRDBQCHUGG-CCJVWBHISA-N
MW2229.10 g/mol
LogP11.03
Rot. Bonds35

About bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride

bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride (PubChem CID 162122773) has the molecular formula C119H166Cl3N17O18 and a molecular weight of 2229.10 g/mol. Its IUPAC name is bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride.

Molecular Properties

Compound Namebis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride
PubChem CID162122773
Molecular FormulaC119H166Cl3N17O18
Molecular Weight2229.10 g/mol
Exact Mass2226.17
IUPAC Namebis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(CCC(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC(=O)c2cccc(C(=O)O[C@H]3C[C@@H](C(=O)N[C@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C.Cl.Cl.Cl
InChIInChI=1S/C61H85N9O8.C58H78N8O10.3ClH/c1-36(62-9)54(73)67-52(60(3,4)5)58(77)69-34-39(31-48(69)56(75)65-46-23-15-19-40-17-11-13-21-44(40)46)32-50(71)42-28-25-38(26-29-42)27-30-51(72)64-43-33-49(57(76)66-47-24-16-20-41-18-12-14-22-45(41)47)70(35-43)59(78)53(61(6,7)8)68-55(74)37(2)63-10;1-33(59-9)49(67)63-47(57(3,4)5)53(71)65-31-39(29-45(65)51(69)61-43-26-16-20-35-18-11-13-24-41(35)43)75-55(73)37-22-15-23-38(28-37)56(74)76-40-30-46(52(70)62-44-27-17-21-36-19-12-14-25-42(36)44)66(32-40)54(72)48(58(6,7)8)64-50(68)34(2)60-10;;;/h11-14,17-18,21-22,25-26,28-29,36-37,39,43,46-49,52-53,62-63H,15-16,19-20,23-24,27,30-35H2,1-10H3,(H,64,72)(H,65,75)(H,66,76)(H,67,73)(H,68,74);11-15,18-19,22-25,28,33-34,39-40,43-48,59-60H,16-17,20-21,26-27,29-32H2,1-10H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68);3*1H/t36-,37-,39+,43-,46+,47+,48-,49-,52+,53+;33-,34-,39-,40-,43-,44-,45-,46-,47+,48+;;;/m00.../s1
InChIKeyKHVNMRDBQCHUGG-CCJVWBHISA-N
XLogP11.03
TPSA460.93 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds35
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002229.10
LogP ≤ 511.03
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Analyze bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride with MolForge

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Related Compounds

bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride
CID 162337546
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[2-[4-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 143537781
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3R,4R)-5-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,4-dihydroxy-2,5-dioxopentyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 159866553
N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-6-[2-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]pyridine-3-carboxamide
CID 58384405
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[2-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethoxy]acetyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162308286
4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 131990948
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 58384326
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(9-oxononanoylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 89334486
(2S,4R)-N-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[2-[3-[2-[(3R,5S)-5-[[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58384490
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[7-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2,6-dioxoheptyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 159600947
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162329841
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 147987440

Frequently Asked Questions

What is the IUPAC name of bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride?
The IUPAC name of bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride (CID 162122773) is bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride.
What is the SMILES notation for bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride?
The canonical SMILES for bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(CCC(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC(=O)c2cccc(C(=O)O[C@H]3C[C@@H](C(=O)N[C@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C.Cl.Cl.Cl.
What is the InChIKey of bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride?
The InChIKey is KHVNMRDBQCHUGG-CCJVWBHISA-N. The full InChI is InChI=1S/C61H85N9O8.C58H78N8O10.3ClH/c1-36(62-9)54(73)67-52(60(3,4)5)58(77)69-34-39(31-48(69)56(75)65-46-23-15-19-40-17-11-13-21-44(40)46)32-50(71)42-28-25-38(26-29-42)27-30-51(72)64-43-33-49(57(76)66-47-24-16-20-41-18-12-14-22-45(41)47)70(35-43)59(78)53(61(6,7)8)68-55(74)37(2)63-10;1-33(59-9)49(67)63-47(57(3,4)5)53(71)65-31-39(29-45(65)51(69)61-43-26-16-20-35-18-11-13-24-41(35)43)75-55(73)37-22-15-23-38(28-37)56(74)76-40-30-46(52(70)62-44-27-17-21-36-19-12-14-25-42(36)44)66(32-40)54(72)48(58(6,7)8)64-50(68)34(2)60-10;;;/h11-14,17-18,21-22,25-26,28-29,36-37,39,43,46-49,52-53,62-63H,15-16,19-20,23-24,27,30-35H2,1-10H3,(H,64,72)(H,65,75)(H,66,76)(H,67,73)(H,68,74);11-15,18-19,22-25,28,33-34,39-40,43-48,59-60H,16-17,20-21,26-27,29-32H2,1-10H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68);3*1H/t36-,37-,39+,43-,46+,47+,48-,49-,52+,53+;33-,34-,39-,40-,43-,44-,45-,46-,47+,48+;;;/m00.../s1.
What are the key properties of bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride?
bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride has a molecular weight of 2229.10 g/mol, XLogP of 11.03, 35 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[3-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;trihydrochloride is sourced from PubChem (CID 162122773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).