(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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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

C89H107Cl2N9O22 — CID 58108803

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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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
SMILESCCNCCCc1ccc(NC(=O)NC(=O)C[C@@H]2CC(=O)[C@H](NC(=O)[C@H](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)cc1OCCNCC
InChIInChI=1S/C89H107Cl2N9O22/c1-6-44(22-41(4)5)84(113)99-76-63(104)31-52(34-72(107)96-89(117)95-53-15-11-45(10-9-19-93-7-2)68(35-53)118-21-20-94-8-3)85(114)97-74-51-32-69(119-66-17-13-47(78(76)108)29-59(66)90)83(122-88-82(112)81(111)80(110)71(40-92)121-88)70(33-51)120-67-18-14-48(30-60(67)91)79(109)77-87(116)98-75(65(106)38-55-49-24-42-23-43(26-49)27-50(55)25-42)58-36-54(101)37-62(103)73(58)57-28-46(12-16-61(57)102)56(39-64(74)105)86(115)100-77/h11-18,28-30,32-33,35-37,41-44,49-50,52,55-56,71,74-82,88,93-94,101-103,108-112H,6-10,19-27,31,34,38-40,92H2,1-5H3,(H,97,114)(H,98,116)(H,99,113)(H,100,115)(H2,95,96,107,117)/t42?,43?,44-,49?,50?,52+,55?,56-,71-,74-,75+,76+,77+,78-,79-,80-,81+,82-,88+/m1/s1
InChIKeySMPZOONSIGGXRM-JMVSZBPXSA-N
MW1725.78 g/mol
LogP8.59
Rot. Bonds24

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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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 58108803) has the molecular formula C89H107Cl2N9O22 and a molecular weight of 1725.78 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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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 CID58108803
Molecular FormulaC89H107Cl2N9O22
Molecular Weight1725.78 g/mol
Exact Mass1723.69
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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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
SMILESCCNCCCc1ccc(NC(=O)NC(=O)C[C@@H]2CC(=O)[C@H](NC(=O)[C@H](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)cc1OCCNCC
InChIInChI=1S/C89H107Cl2N9O22/c1-6-44(22-41(4)5)84(113)99-76-63(104)31-52(34-72(107)96-89(117)95-53-15-11-45(10-9-19-93-7-2)68(35-53)118-21-20-94-8-3)85(114)97-74-51-32-69(119-66-17-13-47(78(76)108)29-59(66)90)83(122-88-82(112)81(111)80(110)71(40-92)121-88)70(33-51)120-67-18-14-48(30-60(67)91)79(109)77-87(116)98-75(65(106)38-55-49-24-42-23-43(26-49)27-50(55)25-42)58-36-54(101)37-62(103)73(58)57-28-46(12-16-61(57)102)56(39-64(74)105)86(115)100-77/h11-18,28-30,32-33,35-37,41-44,49-50,52,55-56,71,74-82,88,93-94,101-103,108-112H,6-10,19-27,31,34,38-40,92H2,1-5H3,(H,97,114)(H,98,116)(H,99,113)(H,100,115)(H2,95,96,107,117)/t42?,43?,44-,49?,50?,52+,55?,56-,71-,74-,75+,76+,77+,78-,79-,80-,81+,82-,88+/m1/s1
InChIKeySMPZOONSIGGXRM-JMVSZBPXSA-N
XLogP8.59
TPSA483.88 Ų
H-Bond Donors17
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001725.78
LogP ≤ 58.59
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1025

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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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 58108803) 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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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 CCNCCCc1ccc(NC(=O)NC(=O)C[C@@H]2CC(=O)[C@H](NC(=O)[C@H](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)cc1OCCNCC.
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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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 SMPZOONSIGGXRM-JMVSZBPXSA-N. The full InChI is InChI=1S/C89H107Cl2N9O22/c1-6-44(22-41(4)5)84(113)99-76-63(104)31-52(34-72(107)96-89(117)95-53-15-11-45(10-9-19-93-7-2)68(35-53)118-21-20-94-8-3)85(114)97-74-51-32-69(119-66-17-13-47(78(76)108)29-59(66)90)83(122-88-82(112)81(111)80(110)71(40-92)121-88)70(33-51)120-67-18-14-48(30-60(67)91)79(109)77-87(116)98-75(65(106)38-55-49-24-42-23-43(26-49)27-50(55)25-42)58-36-54(101)37-62(103)73(58)57-28-46(12-16-61(57)102)56(39-64(74)105)86(115)100-77/h11-18,28-30,32-33,35-37,41-44,49-50,52,55-56,71,74-82,88,93-94,101-103,108-112H,6-10,19-27,31,34,38-40,92H2,1-5H3,(H,97,114)(H,98,116)(H,99,113)(H,100,115)(H2,95,96,107,117)/t42?,43?,44-,49?,50?,52+,55?,56-,71-,74-,75+,76+,77+,78-,79-,80-,81+,82-,88+/m1/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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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 1725.78 g/mol, XLogP of 8.59, 24 rotatable bonds, 17 hydrogen bond donors, and 25 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-5,15-dichloro-22-[2-[[3-[2-(ethylamino)ethoxy]-4-[3-(ethylamino)propyl]phenyl]carbamoylamino]-2-oxoethyl]-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 58108803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).