tert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C157H215N17O20 — CID 160652490

IUPACtert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C3CC3)N(C)C(=O)OC(C)(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1)C1CC1.CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1CC1.CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H](NC)C3CC3)C3CCCCC3)cc2)cc1)C1CCCCC1)C1CC1
InChIInChI=1S/C78H106N8O10.C68H90N8O6.C11H19NO4/c1-77(2,3)95-75(93)81(7)67(59-37-38-59)69(87)79-65(57-27-17-11-18-28-57)73(91)85-47-21-31-63(85)51-83(49-45-53-23-13-9-14-24-53)71(89)61-41-33-55(34-42-61)56-35-43-62(44-36-56)72(90)84(50-46-54-25-15-10-16-26-54)52-64-32-22-48-86(64)74(92)66(58-29-19-12-20-30-58)80-70(88)68(60-39-40-60)82(8)76(94)96-78(4,5)6;1-69-59(53-31-32-53)63(77)71-61(51-21-11-5-12-22-51)67(81)75-41-15-25-57(75)45-73(43-39-47-17-7-3-8-18-47)65(79)55-35-27-49(28-36-55)50-29-37-56(38-30-50)66(80)74(44-40-48-19-9-4-10-20-48)46-58-26-16-42-76(58)68(82)62(52-23-13-6-14-24-52)72-64(78)60(70-2)54-33-34-54;1-11(2,3)16-10(15)12(4)8(9(13)14)7-5-6-7/h9-10,13-16,23-26,33-36,41-44,57-60,63-68H,11-12,17-22,27-32,37-40,45-52H2,1-8H3,(H,79,87)(H,80,88);3-4,7-10,17-20,27-30,35-38,51-54,57-62,69-70H,5-6,11-16,21-26,31-34,39-46H2,1-2H3,(H,71,77)(H,72,78);7-8H,5-6H2,1-4H3,(H,13,14)/t63-,64-,65-,66-,67-,68-;57-,58-,59-,60-,61-,62-;8-/m000/s1
InChIKeyRKPMGRFVUVOVKN-YWKAMXKPSA-N
MW2660.55 g/mol
LogP22.67
Rot. Bonds53

About tert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

tert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 160652490) has the molecular formula C157H215N17O20 and a molecular weight of 2660.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID160652490
Molecular FormulaC157H215N17O20
Molecular Weight2660.55 g/mol
Exact Mass2658.63
IUPAC Nametert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C3CC3)N(C)C(=O)OC(C)(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1)C1CC1.CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1CC1.CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H](NC)C3CC3)C3CCCCC3)cc2)cc1)C1CCCCC1)C1CC1
InChIInChI=1S/C78H106N8O10.C68H90N8O6.C11H19NO4/c1-77(2,3)95-75(93)81(7)67(59-37-38-59)69(87)79-65(57-27-17-11-18-28-57)73(91)85-47-21-31-63(85)51-83(49-45-53-23-13-9-14-24-53)71(89)61-41-33-55(34-42-61)56-35-43-62(44-36-56)72(90)84(50-46-54-25-15-10-16-26-54)52-64-32-22-48-86(64)74(92)66(58-29-19-12-20-30-58)80-70(88)68(60-39-40-60)82(8)76(94)96-78(4,5)6;1-69-59(53-31-32-53)63(77)71-61(51-21-11-5-12-22-51)67(81)75-41-15-25-57(75)45-73(43-39-47-17-7-3-8-18-47)65(79)55-35-27-49(28-36-55)50-29-37-56(38-30-50)66(80)74(44-40-48-19-9-4-10-20-48)46-58-26-16-42-76(58)68(82)62(52-23-13-6-14-24-52)72-64(78)60(70-2)54-33-34-54;1-11(2,3)16-10(15)12(4)8(9(13)14)7-5-6-7/h9-10,13-16,23-26,33-36,41-44,57-60,63-68H,11-12,17-22,27-32,37-40,45-52H2,1-8H3,(H,79,87)(H,80,88);3-4,7-10,17-20,27-30,35-38,51-54,57-62,69-70H,5-6,11-16,21-26,31-34,39-46H2,1-2H3,(H,71,77)(H,72,78);7-8H,5-6H2,1-4H3,(H,13,14)/t63-,64-,65-,66-,67-,68-;57-,58-,59-,60-,61-,62-;8-/m000/s1
InChIKeyRKPMGRFVUVOVKN-YWKAMXKPSA-N
XLogP22.67
TPSA428.86 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds53
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002660.55
LogP ≤ 522.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[[(2S)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclopropyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 58341073
N-[2-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
CID 44609787
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 88926962
N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-[4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]phenyl]phenyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 88927066
1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,3-dicarboxylate
CID 24876800
bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride
CID 169430734
N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 44609477
4-[4-[[(2S,4R)-4-amino-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]piperidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4R)-4-amino-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 163469078
6-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-2-N-[[(2R)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
CID 44608344
4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 15947861
6-N-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-2-N-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
CID 58341106
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 59423149

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of tert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 160652490) is tert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for tert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for tert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CN(C(=O)OC(C)(C)C)[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C3CC3)N(C)C(=O)OC(C)(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1)C1CC1.CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1CC1.CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H](NC)C3CC3)C3CCCCC3)cc2)cc1)C1CCCCC1)C1CC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is RKPMGRFVUVOVKN-YWKAMXKPSA-N. The full InChI is InChI=1S/C78H106N8O10.C68H90N8O6.C11H19NO4/c1-77(2,3)95-75(93)81(7)67(59-37-38-59)69(87)79-65(57-27-17-11-18-28-57)73(91)85-47-21-31-63(85)51-83(49-45-53-23-13-9-14-24-53)71(89)61-41-33-55(34-42-61)56-35-43-62(44-36-56)72(90)84(50-46-54-25-15-10-16-26-54)52-64-32-22-48-86(64)74(92)66(58-29-19-12-20-30-58)80-70(88)68(60-39-40-60)82(8)76(94)96-78(4,5)6;1-69-59(53-31-32-53)63(77)71-61(51-21-11-5-12-22-51)67(81)75-41-15-25-57(75)45-73(43-39-47-17-7-3-8-18-47)65(79)55-35-27-49(28-36-55)50-29-37-56(38-30-50)66(80)74(44-40-48-19-9-4-10-20-48)46-58-26-16-42-76(58)68(82)62(52-23-13-6-14-24-52)72-64(78)60(70-2)54-33-34-54;1-11(2,3)16-10(15)12(4)8(9(13)14)7-5-6-7/h9-10,13-16,23-26,33-36,41-44,57-60,63-68H,11-12,17-22,27-32,37-40,45-52H2,1-8H3,(H,79,87)(H,80,88);3-4,7-10,17-20,27-30,35-38,51-54,57-62,69-70H,5-6,11-16,21-26,31-34,39-46H2,1-2H3,(H,71,77)(H,72,78);7-8H,5-6H2,1-4H3,(H,13,14)/t63-,64-,65-,66-,67-,68-;57-,58-,59-,60-,61-,62-;8-/m000/s1.
What are the key properties of tert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
tert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 2660.55 g/mol, XLogP of 22.67, 53 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 160652490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).