(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide

C88H105Cl2N9O21 — CID 58108632

IUPAC(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
SMILESCCCCNc1ccc(NC(=O)NC(=O)C[C@@H]2CC(=O)[C@H](NC(=O)C(CC)CC(C)C)[C@H](O)c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](CC(=O)[C@@H]4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)CC2C4CC5CC(C4)CC2C5)NC3=O)cc1NCCCC
InChIInChI=1S/C88H105Cl2N9O21/c1-6-9-19-92-59-15-14-51(34-60(59)93-20-10-7-2)94-88(116)95-71(106)33-50-30-63(103)75(98-83(112)43(8-3)21-40(4)5)77(107)45-12-17-66(57(89)28-45)117-68-31-49-32-69(82(68)120-87-81(111)80(110)79(109)70(39-91)119-87)118-67-18-13-46(29-58(67)90)78(108)76-86(115)97-74(65(105)37-53-47-23-41-22-42(25-47)26-48(53)24-41)56-35-52(100)36-62(102)72(56)55-27-44(11-16-61(55)101)54(85(114)99-76)38-64(104)73(49)96-84(50)113/h11-18,27-29,31-32,34-36,40-43,47-48,50,53-54,70,73-81,87,92-93,100-102,107-111H,6-10,19-26,30,33,37-39,91H2,1-5H3,(H,96,113)(H,97,115)(H,98,112)(H,99,114)(H2,94,95,106,116)/t41?,42?,43?,47?,48?,50-,53?,54+,70+,73+,74-,75-,76-,77+,78+,79+,80-,81+,87-/m0/s1
InChIKeyBNFQLHOHYWFUIL-CYMDUQNISA-N
MW1695.76 g/mol
LogP10.48
Rot. Bonds22

About (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide (PubChem CID 58108632) has the molecular formula C88H105Cl2N9O21 and a molecular weight of 1695.76 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
PubChem CID58108632
Molecular FormulaC88H105Cl2N9O21
Molecular Weight1695.76 g/mol
Exact Mass1693.68
IUPAC Name(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
SMILESCCCCNc1ccc(NC(=O)NC(=O)C[C@@H]2CC(=O)[C@H](NC(=O)C(CC)CC(C)C)[C@H](O)c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](CC(=O)[C@@H]4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)CC2C4CC5CC(C4)CC2C5)NC3=O)cc1NCCCC
InChIInChI=1S/C88H105Cl2N9O21/c1-6-9-19-92-59-15-14-51(34-60(59)93-20-10-7-2)94-88(116)95-71(106)33-50-30-63(103)75(98-83(112)43(8-3)21-40(4)5)77(107)45-12-17-66(57(89)28-45)117-68-31-49-32-69(82(68)120-87-81(111)80(110)79(109)70(39-91)119-87)118-67-18-13-46(29-58(67)90)78(108)76-86(115)97-74(65(105)37-53-47-23-41-22-42(25-47)26-48(53)24-41)56-35-52(100)36-62(102)72(56)55-27-44(11-16-61(55)101)54(85(114)99-76)38-64(104)73(49)96-84(50)113/h11-18,27-29,31-32,34-36,40-43,47-48,50,53-54,70,73-81,87,92-93,100-102,107-111H,6-10,19-26,30,33,37-39,91H2,1-5H3,(H,96,113)(H,97,115)(H,98,112)(H,99,114)(H2,94,95,106,116)/t41?,42?,43?,47?,48?,50-,53?,54+,70+,73+,74-,75-,76-,77+,78+,79+,80-,81+,87-/m0/s1
InChIKeyBNFQLHOHYWFUIL-CYMDUQNISA-N
XLogP10.48
TPSA474.65 Ų
H-Bond Donors17
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001695.76
LogP ≤ 510.48
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?
The IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide (CID 58108632) is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide.
What is the SMILES notation for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?
The canonical SMILES for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide is CCCCNc1ccc(NC(=O)NC(=O)C[C@@H]2CC(=O)[C@H](NC(=O)C(CC)CC(C)C)[C@H](O)c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](CC(=O)[C@@H]4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)CC2C4CC5CC(C4)CC2C5)NC3=O)cc1NCCCC.
What is the InChIKey of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?
The InChIKey is BNFQLHOHYWFUIL-CYMDUQNISA-N. The full InChI is InChI=1S/C88H105Cl2N9O21/c1-6-9-19-92-59-15-14-51(34-60(59)93-20-10-7-2)94-88(116)95-71(106)33-50-30-63(103)75(98-83(112)43(8-3)21-40(4)5)77(107)45-12-17-66(57(89)28-45)117-68-31-49-32-69(82(68)120-87-81(111)80(110)79(109)70(39-91)119-87)118-67-18-13-46(29-58(67)90)78(108)76-86(115)97-74(65(105)37-53-47-23-41-22-42(25-47)26-48(53)24-41)56-35-52(100)36-62(102)72(56)55-27-44(11-16-61(55)101)54(85(114)99-76)38-64(104)73(49)96-84(50)113/h11-18,27-29,31-32,34-36,40-43,47-48,50,53-54,70,73-81,87,92-93,100-102,107-111H,6-10,19-26,30,33,37-39,91H2,1-5H3,(H,96,113)(H,97,115)(H,98,112)(H,99,114)(H2,94,95,106,116)/t41?,42?,43?,47?,48?,50-,53?,54+,70+,73+,74-,75-,76-,77+,78+,79+,80-,81+,87-/m0/s1.
What are the key properties of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?
(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide has a molecular weight of 1695.76 g/mol, XLogP of 10.48, 22 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide is sourced from PubChem (CID 58108632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).