(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontane-43-carboxamide

C87H121N21O19S — CID 158629442

About (4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontane-43-carboxamide

(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontane-43-carboxamide (PubChem CID 158629442) has the molecular formula C87H121N21O19S and a molecular weight of 1797.12 g/mol. Its IUPAC name is (4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontane-43-carboxamide.

Molecular Properties

• Compound Name: (4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontane-43-carboxamide
• PubChem CID: 158629442
• Molecular Formula: C87H121N21O19S
• Molecular Weight: 1797.12 g/mol
• Exact Mass: 1795.89
• IUPAC Name: (4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontane-43-carboxamide
• SMILES: CCCC[C@@H]1C(=O)N(C)[C@H](CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC2C(=O)N[C@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCCC2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C87H121N21O19S/c1-6-8-21-65-79(119)96-48(3)75(115)103-64(77(117)95-45-73(92)113)46-128-47-74(114)97-60(37-49-26-28-53(109)29-27-49)85(125)107-35-15-24-67(107)81(121)101-62(41-72(91)112)86(126)108-36-16-25-68(108)82(122)102-63(42-89)78(118)98-58(30-31-71(90)111)84(124)106-34-14-23-66(106)80(120)99-59(38-51-43-93-56-19-12-10-17-54(51)56)70(110)40-50(32-33-88)76(116)100-61(39-52-44-94-57-20-13-11-18-55(52)57)83(123)105(5)69(22-9-7-2)87(127)104(65)4/h10-13,17-20,26-29,43-44,48,50,58-69,93-94,109H,6-9,14-16,21-25,30-42,45-47,88-89H2,1-5H3,(H2,90,111)(H2,91,112)(H2,92,113)(H,95,117)(H,96,119)(H,97,114)(H,98,118)(H,99,120)(H,100,116)(H,101,121)(H,102,122)(H,103,115)/t48-,50+,58-,59+,60-,61-,62+,63+,64+,65+,66?,67?,68-,69+/m0/s1
• InChIKey: HYZVSYJJWVYCSN-KGBZKUPPSA-N
• XLogP: -2.34
• TPSA: 613.64 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1797.12
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontane-43-carboxamide?

The IUPAC name of (4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontane-43-carboxamide (CID 158629442) is (4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontane-43-carboxamide.

What is the SMILES notation for (4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontane-43-carboxamide?

The canonical SMILES for (4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontane-43-carboxamide is CCCC[C@@H]1C(=O)N(C)[C@H](CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC2C(=O)N[C@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCCC2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of (4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontane-43-carboxamide?

The InChIKey is HYZVSYJJWVYCSN-KGBZKUPPSA-N. The full InChI is InChI=1S/C87H121N21O19S/c1-6-8-21-65-79(119)96-48(3)75(115)103-64(77(117)95-45-73(92)113)46-128-47-74(114)97-60(37-49-26-28-53(109)29-27-49)85(125)107-35-15-24-67(107)81(121)101-62(41-72(91)112)86(126)108-36-16-25-68(108)82(122)102-63(42-89)78(118)98-58(30-31-71(90)111)84(124)106-34-14-23-66(106)80(120)99-59(38-51-43-93-56-19-12-10-17-54(51)56)70(110)40-50(32-33-88)76(116)100-61(39-52-44-94-57-20-13-11-18-55(52)57)83(123)105(5)69(22-9-7-2)87(127)104(65)4/h10-13,17-20,26-29,43-44,48,50,58-69,93-94,109H,6-9,14-16,21-25,30-42,45-47,88-89H2,1-5H3,(H2,90,111)(H2,91,112)(H2,92,113)(H,95,117)(H,96,119)(H,97,114)(H,98,118)(H,99,120)(H,100,116)(H,101,121)(H,102,122)(H,103,115)/t48-,50+,58-,59+,60-,61-,62+,63+,64+,65+,66?,67?,68-,69+/m0/s1.

What are the key properties of (4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontane-43-carboxamide?

(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontane-43-carboxamide has a molecular weight of 1797.12 g/mol, XLogP of -2.34, 23 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontane-43-carboxamide is sourced from PubChem (CID 158629442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).