(2S)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[(4-hexyl-2-methylphenyl)sulfonylmethyl]-N-methylbutanamide;1-bromo-3-methylbenzene;bis(4-bromo-2-methylbenzenesulfonyl chloride);chloroform;hex-1-yne;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2S)-2-[(4-bromo-2-methylphenyl)sulfonylmethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C167H222Br4Cl5N15O36S4 — CID 159155257

About (2S)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[(4-hexyl-2-methylphenyl)sulfonylmethyl]-N-methylbutanamide;1-bromo-3-methylbenzene;bis(4-bromo-2-methylbenzenesulfonyl chloride);chloroform;hex-1-yne;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2S)-2-[(4-bromo-2-methylphenyl)sulfonylmethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

(2S)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[(4-hexyl-2-methylphenyl)sulfonylmethyl]-N-methylbutanamide;1-bromo-3-methylbenzene;bis(4-bromo-2-methylbenzenesulfonyl chloride);chloroform;hex-1-yne;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2S)-2-[(4-bromo-2-methylphenyl)sulfonylmethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 159155257) has the molecular formula C167H222Br4Cl5N15O36S4 and a molecular weight of 3640.83 g/mol. Its IUPAC name is (2S)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[(4-hexyl-2-methylphenyl)sulfonylmethyl]-N-methylbutanamide;1-bromo-3-methylbenzene;bis(4-bromo-2-methylbenzenesulfonyl chloride);chloroform;hex-1-yne;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2S)-2-[(4-bromo-2-methylphenyl)sulfonylmethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[(4-hexyl-2-methylphenyl)sulfonylmethyl]-N-methylbutanamide;1-bromo-3-methylbenzene;bis(4-bromo-2-methylbenzenesulfonyl chloride);chloroform;hex-1-yne;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2S)-2-[(4-bromo-2-methylphenyl)sulfonylmethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• PubChem CID: 159155257
• Molecular Formula: C167H222Br4Cl5N15O36S4
• Molecular Weight: 3640.83 g/mol
• Exact Mass: 3632.01
• IUPAC Name: (2S)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[(4-hexyl-2-methylphenyl)sulfonylmethyl]-N-methylbutanamide;1-bromo-3-methylbenzene;bis(4-bromo-2-methylbenzenesulfonyl chloride);chloroform;hex-1-yne;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2S)-2-[(4-bromo-2-methylphenyl)sulfonylmethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• SMILES: C#CCCCC.CCCCCCc1ccc(S(=O)(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.CCCOc1ccc2cc1-c1cc(ccc1OCCNC(=O)OC(C)(C)C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@@H](N)CCNC(=O)OC(C)(C)C.CCCOc1ccc2cc1-c1cc(ccc1OCCNC(=O)OC(C)(C)C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CS(=O)(=O)c1ccc(Br)cc1C.Cc1cc(Br)ccc1S(=O)(=O)Cl.Cc1cc(Br)ccc1S(=O)(=O)Cl.Cc1cccc(Br)c1.ClC(Cl)Cl
• InChI: InChI=1S/C50H67BrN4O13S.C47H64N6O8S.C42H61N5O11.2C7H6BrClO2S.C7H7Br.C6H10.CHCl3/c1-12-22-65-41-17-14-33-28-37(41)36-26-32(13-16-40(36)66-23-21-53-48(61)68-50(7,8)9)27-38(46(59)64-11)54-44(57)31(3)25-39(56)43(33)55(10)45(58)34(19-20-52-47(60)67-49(4,5)6)29-69(62,63)42-18-15-35(51)24-30(42)2;1-5-6-7-8-10-33-13-17-44(31(2)25-33)62(58,59)30-36(18-20-49)47(57)53(4)45-35-14-16-43(61-24-22-51)38(29-35)37-27-34(12-15-42(37)60-23-21-50)28-39(40(54)11-9-19-48)52-46(56)32(3)26-41(45)55;1-11-19-55-34-15-13-27-24-29(34)28-22-26(12-14-33(28)56-20-18-45-40(53)58-42(6,7)8)23-31(38(51)54-10)46-36(49)25(2)21-32(48)35(27)47(9)37(50)30(43)16-17-44-39(52)57-41(3,4)5;2*1-5-4-6(8)2-3-7(5)12(9,10)11;1-6-3-2-4-7(8)5-6;1-3-5-6-4-2;2-1(3)4/h13-18,24,26,28,31,34,38,43H,12,19-23,25,27,29H2,1-11H3,(H,52,60)(H,53,61)(H,54,57);12-17,25,27,29,32,36,39,45H,5-11,18,20-24,26,28,30,49-51H2,1-4H3,(H,52,56);12-15,22,24-25,30-31,35H,11,16-21,23,43H2,1-10H3,(H,44,52)(H,45,53)(H,46,49);2*2-4H,1H3;2-5H,1H3;1H,4-6H2,2H3;1H/t31-,34-,38+,43+;32-,36-,39+,45+;25-,30+,31+,35+;;;;;/m111...../s1
• InChIKey: KJURXMIGTKQNAW-DGRALEPISA-N
• XLogP: 28.86
• TPSA: 742.24 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 41
• Rotatable Bonds: 54
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3640.83
LogP ≤ 5	28.86
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[(4-hexyl-2-methylphenyl)sulfonylmethyl]-N-methylbutanamide;1-bromo-3-methylbenzene;bis(4-bromo-2-methylbenzenesulfonyl chloride);chloroform;hex-1-yne;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2S)-2-[(4-bromo-2-methylphenyl)sulfonylmethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The IUPAC name of (2S)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[(4-hexyl-2-methylphenyl)sulfonylmethyl]-N-methylbutanamide;1-bromo-3-methylbenzene;bis(4-bromo-2-methylbenzenesulfonyl chloride);chloroform;hex-1-yne;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2S)-2-[(4-bromo-2-methylphenyl)sulfonylmethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 159155257) is (2S)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[(4-hexyl-2-methylphenyl)sulfonylmethyl]-N-methylbutanamide;1-bromo-3-methylbenzene;bis(4-bromo-2-methylbenzenesulfonyl chloride);chloroform;hex-1-yne;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2S)-2-[(4-bromo-2-methylphenyl)sulfonylmethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

What is the SMILES notation for (2S)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[(4-hexyl-2-methylphenyl)sulfonylmethyl]-N-methylbutanamide;1-bromo-3-methylbenzene;bis(4-bromo-2-methylbenzenesulfonyl chloride);chloroform;hex-1-yne;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2S)-2-[(4-bromo-2-methylphenyl)sulfonylmethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The canonical SMILES for (2S)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[(4-hexyl-2-methylphenyl)sulfonylmethyl]-N-methylbutanamide;1-bromo-3-methylbenzene;bis(4-bromo-2-methylbenzenesulfonyl chloride);chloroform;hex-1-yne;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2S)-2-[(4-bromo-2-methylphenyl)sulfonylmethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is C#CCCCC.CCCCCCc1ccc(S(=O)(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.CCCOc1ccc2cc1-c1cc(ccc1OCCNC(=O)OC(C)(C)C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@@H](N)CCNC(=O)OC(C)(C)C.CCCOc1ccc2cc1-c1cc(ccc1OCCNC(=O)OC(C)(C)C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CS(=O)(=O)c1ccc(Br)cc1C.Cc1cc(Br)ccc1S(=O)(=O)Cl.Cc1cc(Br)ccc1S(=O)(=O)Cl.Cc1cccc(Br)c1.ClC(Cl)Cl.

What is the InChIKey of (2S)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[(4-hexyl-2-methylphenyl)sulfonylmethyl]-N-methylbutanamide;1-bromo-3-methylbenzene;bis(4-bromo-2-methylbenzenesulfonyl chloride);chloroform;hex-1-yne;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2S)-2-[(4-bromo-2-methylphenyl)sulfonylmethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is KJURXMIGTKQNAW-DGRALEPISA-N. The full InChI is InChI=1S/C50H67BrN4O13S.C47H64N6O8S.C42H61N5O11.2C7H6BrClO2S.C7H7Br.C6H10.CHCl3/c1-12-22-65-41-17-14-33-28-37(41)36-26-32(13-16-40(36)66-23-21-53-48(61)68-50(7,8)9)27-38(46(59)64-11)54-44(57)31(3)25-39(56)43(33)55(10)45(58)34(19-20-52-47(60)67-49(4,5)6)29-69(62,63)42-18-15-35(51)24-30(42)2;1-5-6-7-8-10-33-13-17-44(31(2)25-33)62(58,59)30-36(18-20-49)47(57)53(4)45-35-14-16-43(61-24-22-51)38(29-35)37-27-34(12-15-42(37)60-23-21-50)28-39(40(54)11-9-19-48)52-46(56)32(3)26-41(45)55;1-11-19-55-34-15-13-27-24-29(34)28-22-26(12-14-33(28)56-20-18-45-40(53)58-42(6,7)8)23-31(38(51)54-10)46-36(49)25(2)21-32(48)35(27)47(9)37(50)30(43)16-17-44-39(52)57-41(3,4)5;2*1-5-4-6(8)2-3-7(5)12(9,10)11;1-6-3-2-4-7(8)5-6;1-3-5-6-4-2;2-1(3)4/h13-18,24,26,28,31,34,38,43H,12,19-23,25,27,29H2,1-11H3,(H,52,60)(H,53,61)(H,54,57);12-17,25,27,29,32,36,39,45H,5-11,18,20-24,26,28,30,49-51H2,1-4H3,(H,52,56);12-15,22,24-25,30-31,35H,11,16-21,23,43H2,1-10H3,(H,44,52)(H,45,53)(H,46,49);2*2-4H,1H3;2-5H,1H3;1H,4-6H2,2H3;1H/t31-,34-,38+,43+;32-,36-,39+,45+;25-,30+,31+,35+;;;;;/m111...../s1.

What are the key properties of (2S)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[(4-hexyl-2-methylphenyl)sulfonylmethyl]-N-methylbutanamide;1-bromo-3-methylbenzene;bis(4-bromo-2-methylbenzenesulfonyl chloride);chloroform;hex-1-yne;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2S)-2-[(4-bromo-2-methylphenyl)sulfonylmethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

(2S)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[(4-hexyl-2-methylphenyl)sulfonylmethyl]-N-methylbutanamide;1-bromo-3-methylbenzene;bis(4-bromo-2-methylbenzenesulfonyl chloride);chloroform;hex-1-yne;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2S)-2-[(4-bromo-2-methylphenyl)sulfonylmethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 3640.83 g/mol, XLogP of 28.86, 54 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[(4-hexyl-2-methylphenyl)sulfonylmethyl]-N-methylbutanamide;1-bromo-3-methylbenzene;bis(4-bromo-2-methylbenzenesulfonyl chloride);chloroform;hex-1-yne;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2S)-2-[(4-bromo-2-methylphenyl)sulfonylmethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 159155257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).