bis((3S,19R,21S)-3-tert-butyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-2,5-dioxo-13,18-dioxa-1,4-diazatricyclo[17.2.1.07,12]docosa-7,9,11-triene-21-carboxamide);methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;hydrochloride

C138H195ClN16O30 — CID 158218722

About bis((3S,19R,21S)-3-tert-butyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-2,5-dioxo-13,18-dioxa-1,4-diazatricyclo[17.2.1.07,12]docosa-7,9,11-triene-21-carboxamide);methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;hydrochloride

bis((3S,19R,21S)-3-tert-butyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-2,5-dioxo-13,18-dioxa-1,4-diazatricyclo[17.2.1.07,12]docosa-7,9,11-triene-21-carboxamide);methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 158218722) has the molecular formula C138H195ClN16O30 and a molecular weight of 2593.61 g/mol. Its IUPAC name is bis((3S,19R,21S)-3-tert-butyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-2,5-dioxo-13,18-dioxa-1,4-diazatricyclo[17.2.1.07,12]docosa-7,9,11-triene-21-carboxamide);methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: bis((3S,19R,21S)-3-tert-butyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-2,5-dioxo-13,18-dioxa-1,4-diazatricyclo[17.2.1.07,12]docosa-7,9,11-triene-21-carboxamide);methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;hydrochloride
• PubChem CID: 158218722
• Molecular Formula: C138H195ClN16O30
• Molecular Weight: 2593.61 g/mol
• Exact Mass: 2591.39
• IUPAC Name: bis((3S,19R,21S)-3-tert-butyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-2,5-dioxo-13,18-dioxa-1,4-diazatricyclo[17.2.1.07,12]docosa-7,9,11-triene-21-carboxamide);methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;hydrochloride
• SMILES: CCCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)Cc1ccccc1OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)Cc1ccccc1OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.COC(=O)[C@@H]1C[C@@H](OCCCCOCc2ccccc2)CN1C(=O)[C@@H](N)C(C)(C)C.COC(=O)[C@@H]1C[C@@H](OCCCCOCc2ccccc2)CN1C(=O)[C@@H](NC(=O)Cc1ccccc1O)C(C)(C)C.Cl
• InChI: InChI=1S/2C42H58N6O9.C31H42N2O7.C23H36N2O5.ClH/c2*1-7-8-19-30(36(51)39(53)43-25-34(50)45-35(40(54)47(5)6)27-16-10-9-11-17-27)44-38(52)31-24-29-26-48(31)41(55)37(42(2,3)4)46-33(49)23-28-18-12-13-20-32(28)57-22-15-14-21-56-29;1-31(2,3)28(32-27(35)18-23-14-8-9-15-26(23)34)29(36)33-20-24(19-25(33)30(37)38-4)40-17-11-10-16-39-21-22-12-6-5-7-13-22;1-23(2,3)20(24)21(26)25-15-18(14-19(25)22(27)28-4)30-13-9-8-12-29-16-17-10-6-5-7-11-17;/h2*9-13,16-18,20,29-31,35,37H,7-8,14-15,19,21-26H2,1-6H3,(H,43,53)(H,44,52)(H,45,50)(H,46,49);5-9,12-15,24-25,28,34H,10-11,16-21H2,1-4H3,(H,32,35);5-7,10-11,18-20H,8-9,12-16,24H2,1-4H3;1H/t2*29-,30-,31+,35+,37-;24-,25+,28-;18-,19+,20-;/m1111./s1
• InChIKey: YTFVMEJDUBNSOK-IKPYPWEMSA-N
• XLogP: 11.01
• TPSA: 590.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 47
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2593.61
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((3S,19R,21S)-3-tert-butyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-2,5-dioxo-13,18-dioxa-1,4-diazatricyclo[17.2.1.07,12]docosa-7,9,11-triene-21-carboxamide);methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;hydrochloride?

The IUPAC name of bis((3S,19R,21S)-3-tert-butyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-2,5-dioxo-13,18-dioxa-1,4-diazatricyclo[17.2.1.07,12]docosa-7,9,11-triene-21-carboxamide);methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;hydrochloride (CID 158218722) is bis((3S,19R,21S)-3-tert-butyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-2,5-dioxo-13,18-dioxa-1,4-diazatricyclo[17.2.1.07,12]docosa-7,9,11-triene-21-carboxamide);methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;hydrochloride.

What is the SMILES notation for bis((3S,19R,21S)-3-tert-butyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-2,5-dioxo-13,18-dioxa-1,4-diazatricyclo[17.2.1.07,12]docosa-7,9,11-triene-21-carboxamide);methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;hydrochloride?

The canonical SMILES for bis((3S,19R,21S)-3-tert-butyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-2,5-dioxo-13,18-dioxa-1,4-diazatricyclo[17.2.1.07,12]docosa-7,9,11-triene-21-carboxamide);methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;hydrochloride is CCCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)Cc1ccccc1OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)Cc1ccccc1OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.COC(=O)[C@@H]1C[C@@H](OCCCCOCc2ccccc2)CN1C(=O)[C@@H](N)C(C)(C)C.COC(=O)[C@@H]1C[C@@H](OCCCCOCc2ccccc2)CN1C(=O)[C@@H](NC(=O)Cc1ccccc1O)C(C)(C)C.Cl.

What is the InChIKey of bis((3S,19R,21S)-3-tert-butyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-2,5-dioxo-13,18-dioxa-1,4-diazatricyclo[17.2.1.07,12]docosa-7,9,11-triene-21-carboxamide);methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;hydrochloride?

The InChIKey is YTFVMEJDUBNSOK-IKPYPWEMSA-N. The full InChI is InChI=1S/2C42H58N6O9.C31H42N2O7.C23H36N2O5.ClH/c2*1-7-8-19-30(36(51)39(53)43-25-34(50)45-35(40(54)47(5)6)27-16-10-9-11-17-27)44-38(52)31-24-29-26-48(31)41(55)37(42(2,3)4)46-33(49)23-28-18-12-13-20-32(28)57-22-15-14-21-56-29;1-31(2,3)28(32-27(35)18-23-14-8-9-15-26(23)34)29(36)33-20-24(19-25(33)30(37)38-4)40-17-11-10-16-39-21-22-12-6-5-7-13-22;1-23(2,3)20(24)21(26)25-15-18(14-19(25)22(27)28-4)30-13-9-8-12-29-16-17-10-6-5-7-11-17;/h2*9-13,16-18,20,29-31,35,37H,7-8,14-15,19,21-26H2,1-6H3,(H,43,53)(H,44,52)(H,45,50)(H,46,49);5-9,12-15,24-25,28,34H,10-11,16-21H2,1-4H3,(H,32,35);5-7,10-11,18-20H,8-9,12-16,24H2,1-4H3;1H/t2*29-,30-,31+,35+,37-;24-,25+,28-;18-,19+,20-;/m1111./s1.

What are the key properties of bis((3S,19R,21S)-3-tert-butyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-2,5-dioxo-13,18-dioxa-1,4-diazatricyclo[17.2.1.07,12]docosa-7,9,11-triene-21-carboxamide);methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;hydrochloride?

bis((3S,19R,21S)-3-tert-butyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-2,5-dioxo-13,18-dioxa-1,4-diazatricyclo[17.2.1.07,12]docosa-7,9,11-triene-21-carboxamide);methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 2593.61 g/mol, XLogP of 11.01, 47 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3S,19R,21S)-3-tert-butyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-2,5-dioxo-13,18-dioxa-1,4-diazatricyclo[17.2.1.07,12]docosa-7,9,11-triene-21-carboxamide);methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 158218722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).