N-[22-(2-amino-2-oxoethyl)-26-butan-2-yl-5,15-dichloro-2,18,35,37,48-pentahydroxy-32,40-bis(hydroxymethyl)-20,23,42,44-tetraoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,26,29(45),30,32,34(39),35,37,46,49-hexadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide

C58H64Cl2N8O15 — CID 123506356

About N-[22-(2-amino-2-oxoethyl)-26-butan-2-yl-5,15-dichloro-2,18,35,37,48-pentahydroxy-32,40-bis(hydroxymethyl)-20,23,42,44-tetraoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,26,29(45),30,32,34(39),35,37,46,49-hexadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide

N-[22-(2-amino-2-oxoethyl)-26-butan-2-yl-5,15-dichloro-2,18,35,37,48-pentahydroxy-32,40-bis(hydroxymethyl)-20,23,42,44-tetraoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,26,29(45),30,32,34(39),35,37,46,49-hexadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 123506356) has the molecular formula C58H64Cl2N8O15 and a molecular weight of 1184.10 g/mol. Its IUPAC name is N-[22-(2-amino-2-oxoethyl)-26-butan-2-yl-5,15-dichloro-2,18,35,37,48-pentahydroxy-32,40-bis(hydroxymethyl)-20,23,42,44-tetraoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,26,29(45),30,32,34(39),35,37,46,49-hexadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

• Compound Name: N-[22-(2-amino-2-oxoethyl)-26-butan-2-yl-5,15-dichloro-2,18,35,37,48-pentahydroxy-32,40-bis(hydroxymethyl)-20,23,42,44-tetraoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,26,29(45),30,32,34(39),35,37,46,49-hexadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide
• PubChem CID: 123506356
• Molecular Formula: C58H64Cl2N8O15
• Molecular Weight: 1184.10 g/mol
• Exact Mass: 1182.39
• IUPAC Name: N-[22-(2-amino-2-oxoethyl)-26-butan-2-yl-5,15-dichloro-2,18,35,37,48-pentahydroxy-32,40-bis(hydroxymethyl)-20,23,42,44-tetraoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,26,29(45),30,32,34(39),35,37,46,49-hexadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide
• SMILES: CCC(C)/C1=N\C2C(=O)NC(C(=O)NC(CO)c3cc(O)cc(O)c3-c3cc2ccc3CO)C(O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C(O)C(NC(=O)C(CC(C)C)NC)C(=O)NC(CC(N)=O)C(=O)NC13
• InChI: InChI=1S/C58H64Cl2N8O15/c1-6-25(4)46-47-30-17-42(82-40-11-9-27(15-34(40)59)51(74)49(67-54(77)36(62-5)13-24(2)3)57(80)63-37(21-44(61)73)55(78)66-47)53(76)43(18-30)83-41-12-10-28(16-35(41)60)52(75)50-58(81)64-38(23-70)33-19-31(71)20-39(72)45(33)32-14-26(7-8-29(32)22-69)48(65-46)56(79)68-50/h7-12,14-20,24-25,36-38,47-52,62,69-72,74-76H,6,13,21-23H2,1-5H3,(H2,61,73)(H,63,80)(H,64,81)(H,66,78)(H,67,77)(H,68,79)/b65-46+
• InChIKey: QQCCNEAAHAREMB-RNSATPJYSA-N
• XLogP: 4.46
• TPSA: 373.05 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.10
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[22-(2-amino-2-oxoethyl)-26-butan-2-yl-5,15-dichloro-2,18,35,37,48-pentahydroxy-32,40-bis(hydroxymethyl)-20,23,42,44-tetraoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,26,29(45),30,32,34(39),35,37,46,49-hexadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide?

The IUPAC name of N-[22-(2-amino-2-oxoethyl)-26-butan-2-yl-5,15-dichloro-2,18,35,37,48-pentahydroxy-32,40-bis(hydroxymethyl)-20,23,42,44-tetraoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,26,29(45),30,32,34(39),35,37,46,49-hexadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide (CID 123506356) is N-[22-(2-amino-2-oxoethyl)-26-butan-2-yl-5,15-dichloro-2,18,35,37,48-pentahydroxy-32,40-bis(hydroxymethyl)-20,23,42,44-tetraoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,26,29(45),30,32,34(39),35,37,46,49-hexadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide.

What is the SMILES notation for N-[22-(2-amino-2-oxoethyl)-26-butan-2-yl-5,15-dichloro-2,18,35,37,48-pentahydroxy-32,40-bis(hydroxymethyl)-20,23,42,44-tetraoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,26,29(45),30,32,34(39),35,37,46,49-hexadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide?

The canonical SMILES for N-[22-(2-amino-2-oxoethyl)-26-butan-2-yl-5,15-dichloro-2,18,35,37,48-pentahydroxy-32,40-bis(hydroxymethyl)-20,23,42,44-tetraoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,26,29(45),30,32,34(39),35,37,46,49-hexadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide is CCC(C)/C1=N\C2C(=O)NC(C(=O)NC(CO)c3cc(O)cc(O)c3-c3cc2ccc3CO)C(O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C(O)C(NC(=O)C(CC(C)C)NC)C(=O)NC(CC(N)=O)C(=O)NC13.

What is the InChIKey of N-[22-(2-amino-2-oxoethyl)-26-butan-2-yl-5,15-dichloro-2,18,35,37,48-pentahydroxy-32,40-bis(hydroxymethyl)-20,23,42,44-tetraoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,26,29(45),30,32,34(39),35,37,46,49-hexadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide?

The InChIKey is QQCCNEAAHAREMB-RNSATPJYSA-N. The full InChI is InChI=1S/C58H64Cl2N8O15/c1-6-25(4)46-47-30-17-42(82-40-11-9-27(15-34(40)59)51(74)49(67-54(77)36(62-5)13-24(2)3)57(80)63-37(21-44(61)73)55(78)66-47)53(76)43(18-30)83-41-12-10-28(16-35(41)60)52(75)50-58(81)64-38(23-70)33-19-31(71)20-39(72)45(33)32-14-26(7-8-29(32)22-69)48(65-46)56(79)68-50/h7-12,14-20,24-25,36-38,47-52,62,69-72,74-76H,6,13,21-23H2,1-5H3,(H2,61,73)(H,63,80)(H,64,81)(H,66,78)(H,67,77)(H,68,79)/b65-46+.

What are the key properties of N-[22-(2-amino-2-oxoethyl)-26-butan-2-yl-5,15-dichloro-2,18,35,37,48-pentahydroxy-32,40-bis(hydroxymethyl)-20,23,42,44-tetraoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,26,29(45),30,32,34(39),35,37,46,49-hexadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide?

N-[22-(2-amino-2-oxoethyl)-26-butan-2-yl-5,15-dichloro-2,18,35,37,48-pentahydroxy-32,40-bis(hydroxymethyl)-20,23,42,44-tetraoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,26,29(45),30,32,34(39),35,37,46,49-hexadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 1184.10 g/mol, XLogP of 4.46, 11 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[22-(2-amino-2-oxoethyl)-26-butan-2-yl-5,15-dichloro-2,18,35,37,48-pentahydroxy-32,40-bis(hydroxymethyl)-20,23,42,44-tetraoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,26,29(45),30,32,34(39),35,37,46,49-hexadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 123506356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).