(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-26-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,48-tetrahydroxy-40-(hydroxymethyl)-35,37-dimethoxy-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

C55H59Cl2N9O15 — CID 71532075

About (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-26-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,48-tetrahydroxy-40-(hydroxymethyl)-35,37-dimethoxy-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

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-26-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,48-tetrahydroxy-40-(hydroxymethyl)-35,37-dimethoxy-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 71532075) has the molecular formula C55H59Cl2N9O15 and a molecular weight of 1157.03 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-26-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,48-tetrahydroxy-40-(hydroxymethyl)-35,37-dimethoxy-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: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-26-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,48-tetrahydroxy-40-(hydroxymethyl)-35,37-dimethoxy-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: 71532075
• Molecular Formula: C55H59Cl2N9O15
• Molecular Weight: 1157.03 g/mol
• Exact Mass: 1155.35
• IUPAC Name: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-26-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,48-tetrahydroxy-40-(hydroxymethyl)-35,37-dimethoxy-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: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2/C(N)=N/[C@H]3C(=O)N[C@H](C(=O)N[C@H](CO)c4cc(OC)cc(OC)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C55H59Cl2N9O15/c1-22(2)12-32(60-3)51(73)65-45-47(70)24-7-10-36(30(56)14-24)80-39-16-26-17-40(49(39)72)81-37-11-8-25(15-31(37)57)48(71)46-55(77)62-34(21-67)28-18-27(78-4)19-38(79-5)42(28)29-13-23(6-9-35(29)68)44(53(75)66-46)63-50(59)43(26)64-52(74)33(20-41(58)69)61-54(45)76/h6-11,13-19,22,32-34,43-48,60,67-68,70-72H,12,20-21H2,1-5H3,(H2,58,69)(H2,59,63)(H,61,76)(H,62,77)(H,64,74)(H,65,73)(H,66,75)/t32-,33+,34-,43-,44-,45-,46+,47-,48-/m1/s1
• InChIKey: PBYYCSXEWDDPJD-XMGKUUOYSA-N
• XLogP: 3.15
• TPSA: 377.07 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.03
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-26-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,48-tetrahydroxy-40-(hydroxymethyl)-35,37-dimethoxy-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 (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-26-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,48-tetrahydroxy-40-(hydroxymethyl)-35,37-dimethoxy-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 71532075) is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-26-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,48-tetrahydroxy-40-(hydroxymethyl)-35,37-dimethoxy-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 (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-26-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,48-tetrahydroxy-40-(hydroxymethyl)-35,37-dimethoxy-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 (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-26-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,48-tetrahydroxy-40-(hydroxymethyl)-35,37-dimethoxy-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 CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2/C(N)=N/[C@H]3C(=O)N[C@H](C(=O)N[C@H](CO)c4cc(OC)cc(OC)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-26-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,48-tetrahydroxy-40-(hydroxymethyl)-35,37-dimethoxy-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 PBYYCSXEWDDPJD-XMGKUUOYSA-N. The full InChI is InChI=1S/C55H59Cl2N9O15/c1-22(2)12-32(60-3)51(73)65-45-47(70)24-7-10-36(30(56)14-24)80-39-16-26-17-40(49(39)72)81-37-11-8-25(15-31(37)57)48(71)46-55(77)62-34(21-67)28-18-27(78-4)19-38(79-5)42(28)29-13-23(6-9-35(29)68)44(53(75)66-46)63-50(59)43(26)64-52(74)33(20-41(58)69)61-54(45)76/h6-11,13-19,22,32-34,43-48,60,67-68,70-72H,12,20-21H2,1-5H3,(H2,58,69)(H2,59,63)(H,61,76)(H,62,77)(H,64,74)(H,65,73)(H,66,75)/t32-,33+,34-,43-,44-,45-,46+,47-,48-/m1/s1.

What are the key properties of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-26-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,48-tetrahydroxy-40-(hydroxymethyl)-35,37-dimethoxy-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?

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-26-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,48-tetrahydroxy-40-(hydroxymethyl)-35,37-dimethoxy-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 1157.03 g/mol, XLogP of 3.15, 10 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-26-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,48-tetrahydroxy-40-(hydroxymethyl)-35,37-dimethoxy-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 71532075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).