3-[40-(2-amino-2-oxoethyl)-19-benzyl-46-[2-[[2-[3-(butanoylamino)propanoyl-methylamino]acetyl]amino]propanoylamino]-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propanoylamino)heptanoyl]amino]phenyl]methylsulfanyl]propanoyl-methylamino]propanoate

C154H206ClN25O42S4 — CID 167650262

About 3-[40-(2-amino-2-oxoethyl)-19-benzyl-46-[2-[[2-[3-(butanoylamino)propanoyl-methylamino]acetyl]amino]propanoylamino]-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propanoylamino)heptanoyl]amino]phenyl]methylsulfanyl]propanoyl-methylamino]propanoate

3-[40-(2-amino-2-oxoethyl)-19-benzyl-46-[2-[[2-[3-(butanoylamino)propanoyl-methylamino]acetyl]amino]propanoylamino]-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propanoylamino)heptanoyl]amino]phenyl]methylsulfanyl]propanoyl-methylamino]propanoate (PubChem CID 167650262) has the molecular formula C154H206ClN25O42S4 and a molecular weight of 3243.20 g/mol. Its IUPAC name is 3-[40-(2-amino-2-oxoethyl)-19-benzyl-46-[2-[[2-[3-(butanoylamino)propanoyl-methylamino]acetyl]amino]propanoylamino]-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propanoylamino)heptanoyl]amino]phenyl]methylsulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: 3-[40-(2-amino-2-oxoethyl)-19-benzyl-46-[2-[[2-[3-(butanoylamino)propanoyl-methylamino]acetyl]amino]propanoylamino]-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propanoylamino)heptanoyl]amino]phenyl]methylsulfanyl]propanoyl-methylamino]propanoate
• PubChem CID: 167650262
• Molecular Formula: C154H206ClN25O42S4
• Molecular Weight: 3243.20 g/mol
• Exact Mass: 3240.33
• IUPAC Name: 3-[40-(2-amino-2-oxoethyl)-19-benzyl-46-[2-[[2-[3-(butanoylamino)propanoyl-methylamino]acetyl]amino]propanoylamino]-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propanoylamino)heptanoyl]amino]phenyl]methylsulfanyl]propanoyl-methylamino]propanoate
• SMILES: CCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1)C(C)C.CCCC(=O)NCCC(=O)N(C)CC(=O)NC(C)C(=O)NC1CSCc2cc3cc(c2)CSCC(NC(=O)C(C)NC(=O)C(Cc2cccc4ccccc24)NC(=O)C(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(C)NC1=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(C(C)(C)C)C(=O)NC(C(N)=O)CSC3
• InChI: InChI=1S/C96H125N19O28S3.C58H81ClN6O14S/c1-9-16-73(118)99-32-31-75(120)115(8)42-74(119)100-49(2)82(130)112-70-47-145-44-55-33-54-34-56(35-55)45-146-48-71(113-84(132)51(4)101-87(135)65(38-58-21-15-20-57-19-13-14-22-60(57)58)108-85(133)61(27-29-76(121)122)103-90(138)66(39-72(97)117)105-83(131)50(3)102-93(70)141)94(142)104-62(28-30-77(123)124)86(134)109-67(40-78(125)126)91(139)107-63(36-52-17-11-10-12-18-52)88(136)106-64(37-53-23-25-59(116)26-24-53)89(137)110-68(41-79(127)128)92(140)114-80(96(5,6)7)95(143)111-69(81(98)129)46-144-43-54;1-12-47(67)63-52(33(2)3)42(66)28-39(16-14-23-61-56(60)73)54(71)62-40-20-18-37(19-21-40)32-80-24-22-48(68)64(8)36(6)55(72)78-46-29-49(69)65(9)41-26-38(27-43(75-10)51(41)59)25-34(4)15-13-17-45(76-11)58(74)30-44(77-50(70)31-58)35(5)53-57(46,7)79-53/h10-15,17-26,33-35,49-51,61-71,80,116H,9,16,27-32,36-48H2,1-8H3,(H2,97,117)(H2,98,129)(H,99,118)(H,100,119)(H,101,135)(H,102,141)(H,103,138)(H,104,142)(H,105,131)(H,106,136)(H,107,139)(H,108,133)(H,109,134)(H,110,137)(H,111,143)(H,112,130)(H,113,132)(H,114,140)(H,121,122)(H,123,124)(H,125,126)(H,127,128);13,15,17-21,26-27,33,35-36,39,44-46,52-53,74H,12,14,16,22-25,28-32H2,1-11H3,(H,62,71)(H,63,67)(H3,60,61,73)/b;17-13+,34-15+/t;35-,36+,39-,44+,45-,46+,52+,53+,57+,58-/m.1/s1
• InChIKey: QLYDYTHRXFBGHS-IIARVXBSSA-N
• XLogP: 3.78
• TPSA: 1016.35 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 42
• Rotatable Bonds: 51
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3243.20
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[40-(2-amino-2-oxoethyl)-19-benzyl-46-[2-[[2-[3-(butanoylamino)propanoyl-methylamino]acetyl]amino]propanoylamino]-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propanoylamino)heptanoyl]amino]phenyl]methylsulfanyl]propanoyl-methylamino]propanoate?

The IUPAC name of 3-[40-(2-amino-2-oxoethyl)-19-benzyl-46-[2-[[2-[3-(butanoylamino)propanoyl-methylamino]acetyl]amino]propanoylamino]-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propanoylamino)heptanoyl]amino]phenyl]methylsulfanyl]propanoyl-methylamino]propanoate (CID 167650262) is 3-[40-(2-amino-2-oxoethyl)-19-benzyl-46-[2-[[2-[3-(butanoylamino)propanoyl-methylamino]acetyl]amino]propanoylamino]-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propanoylamino)heptanoyl]amino]phenyl]methylsulfanyl]propanoyl-methylamino]propanoate.

What is the SMILES notation for 3-[40-(2-amino-2-oxoethyl)-19-benzyl-46-[2-[[2-[3-(butanoylamino)propanoyl-methylamino]acetyl]amino]propanoylamino]-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propanoylamino)heptanoyl]amino]phenyl]methylsulfanyl]propanoyl-methylamino]propanoate?

The canonical SMILES for 3-[40-(2-amino-2-oxoethyl)-19-benzyl-46-[2-[[2-[3-(butanoylamino)propanoyl-methylamino]acetyl]amino]propanoylamino]-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propanoylamino)heptanoyl]amino]phenyl]methylsulfanyl]propanoyl-methylamino]propanoate is CCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1)C(C)C.CCCC(=O)NCCC(=O)N(C)CC(=O)NC(C)C(=O)NC1CSCc2cc3cc(c2)CSCC(NC(=O)C(C)NC(=O)C(Cc2cccc4ccccc24)NC(=O)C(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(C)NC1=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(C(C)(C)C)C(=O)NC(C(N)=O)CSC3.

What is the InChIKey of 3-[40-(2-amino-2-oxoethyl)-19-benzyl-46-[2-[[2-[3-(butanoylamino)propanoyl-methylamino]acetyl]amino]propanoylamino]-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propanoylamino)heptanoyl]amino]phenyl]methylsulfanyl]propanoyl-methylamino]propanoate?

The InChIKey is QLYDYTHRXFBGHS-IIARVXBSSA-N. The full InChI is InChI=1S/C96H125N19O28S3.C58H81ClN6O14S/c1-9-16-73(118)99-32-31-75(120)115(8)42-74(119)100-49(2)82(130)112-70-47-145-44-55-33-54-34-56(35-55)45-146-48-71(113-84(132)51(4)101-87(135)65(38-58-21-15-20-57-19-13-14-22-60(57)58)108-85(133)61(27-29-76(121)122)103-90(138)66(39-72(97)117)105-83(131)50(3)102-93(70)141)94(142)104-62(28-30-77(123)124)86(134)109-67(40-78(125)126)91(139)107-63(36-52-17-11-10-12-18-52)88(136)106-64(37-53-23-25-59(116)26-24-53)89(137)110-68(41-79(127)128)92(140)114-80(96(5,6)7)95(143)111-69(81(98)129)46-144-43-54;1-12-47(67)63-52(33(2)3)42(66)28-39(16-14-23-61-56(60)73)54(71)62-40-20-18-37(19-21-40)32-80-24-22-48(68)64(8)36(6)55(72)78-46-29-49(69)65(9)41-26-38(27-43(75-10)51(41)59)25-34(4)15-13-17-45(76-11)58(74)30-44(77-50(70)31-58)35(5)53-57(46,7)79-53/h10-15,17-26,33-35,49-51,61-71,80,116H,9,16,27-32,36-48H2,1-8H3,(H2,97,117)(H2,98,129)(H,99,118)(H,100,119)(H,101,135)(H,102,141)(H,103,138)(H,104,142)(H,105,131)(H,106,136)(H,107,139)(H,108,133)(H,109,134)(H,110,137)(H,111,143)(H,112,130)(H,113,132)(H,114,140)(H,121,122)(H,123,124)(H,125,126)(H,127,128);13,15,17-21,26-27,33,35-36,39,44-46,52-53,74H,12,14,16,22-25,28-32H2,1-11H3,(H,62,71)(H,63,67)(H3,60,61,73)/b;17-13+,34-15+/t;35-,36+,39-,44+,45-,46+,52+,53+,57+,58-/m.1/s1.

What are the key properties of 3-[40-(2-amino-2-oxoethyl)-19-benzyl-46-[2-[[2-[3-(butanoylamino)propanoyl-methylamino]acetyl]amino]propanoylamino]-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propanoylamino)heptanoyl]amino]phenyl]methylsulfanyl]propanoyl-methylamino]propanoate?

3-[40-(2-amino-2-oxoethyl)-19-benzyl-46-[2-[[2-[3-(butanoylamino)propanoyl-methylamino]acetyl]amino]propanoylamino]-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propanoylamino)heptanoyl]amino]phenyl]methylsulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 3243.20 g/mol, XLogP of 3.78, 51 rotatable bonds, 28 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[40-(2-amino-2-oxoethyl)-19-benzyl-46-[2-[[2-[3-(butanoylamino)propanoyl-methylamino]acetyl]amino]propanoylamino]-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propanoylamino)heptanoyl]amino]phenyl]methylsulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 167650262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).