(3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide

C64H89N15O15S — CID 59524881

IUPAC(3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide
SMILESCOc1cc(C[C@@H](O)[C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)C(NCC3CCN(c4nnc(-c5ccc(-c6cnc(N7CCN(CC8CCCC8)CC7)nc6)cc5)s4)CC3)C[C@@H](O)CNC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@H](O)CC(N)=O)NC2=O)ccc1O
InChIInChI=1S/C64H89N15O15S/c1-34-31-79-54(55(34)87)59(91)67-30-42(81)24-44(66-27-36-14-16-77(17-15-36)64-74-73-60(95-64)40-11-9-39(10-12-40)41-28-68-63(69-29-41)76-20-18-75(19-21-76)32-37-6-4-5-7-37)56(88)70-51(35(2)80)61(92)78-33-43(82)25-45(78)57(89)71-52(47(84)22-38-8-13-46(83)49(23-38)94-3)58(90)72-53(62(79)93)48(85)26-50(65)86/h8-13,23,28-29,34-37,42-45,47-48,51-55,66,80-85,87H,4-7,14-22,24-27,30-33H2,1-3H3,(H2,65,86)(H,67,91)(H,70,88)(H,71,89)(H,72,90)/t34-,35+,42+,43+,44?,45-,47+,48+,51-,52-,53-,54-,55-/m0/s1
InChIKeyJEDWADFIESVXIK-ORRZRHHISA-N
MW1340.57 g/mol
LogP-2.41
Rot. Bonds17

About (3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide

(3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide (PubChem CID 59524881) has the molecular formula C64H89N15O15S and a molecular weight of 1340.57 g/mol. Its IUPAC name is (3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide.

Molecular Properties

Compound Name(3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide
PubChem CID59524881
Molecular FormulaC64H89N15O15S
Molecular Weight1340.57 g/mol
Exact Mass1339.64
IUPAC Name(3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide
SMILESCOc1cc(C[C@@H](O)[C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)C(NCC3CCN(c4nnc(-c5ccc(-c6cnc(N7CCN(CC8CCCC8)CC7)nc6)cc5)s4)CC3)C[C@@H](O)CNC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@H](O)CC(N)=O)NC2=O)ccc1O
InChIInChI=1S/C64H89N15O15S/c1-34-31-79-54(55(34)87)59(91)67-30-42(81)24-44(66-27-36-14-16-77(17-15-36)64-74-73-60(95-64)40-11-9-39(10-12-40)41-28-68-63(69-29-41)76-20-18-75(19-21-76)32-37-6-4-5-7-37)56(88)70-51(35(2)80)61(92)78-33-43(82)25-45(78)57(89)71-52(47(84)22-38-8-13-46(83)49(23-38)94-3)58(90)72-53(62(79)93)48(85)26-50(65)86/h8-13,23,28-29,34-37,42-45,47-48,51-55,66,80-85,87H,4-7,14-22,24-27,30-33H2,1-3H3,(H2,65,86)(H,67,91)(H,70,88)(H,71,89)(H,72,90)/t34-,35+,42+,43+,44?,45-,47+,48+,51-,52-,53-,54-,55-/m0/s1
InChIKeyJEDWADFIESVXIK-ORRZRHHISA-N
XLogP-2.41
TPSA424.26 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.57
LogP ≤ 5-2.41
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Analyze (3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide?
The IUPAC name of (3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide (CID 59524881) is (3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide.
What is the SMILES notation for (3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide?
The canonical SMILES for (3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide is COc1cc(C[C@@H](O)[C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)C(NCC3CCN(c4nnc(-c5ccc(-c6cnc(N7CCN(CC8CCCC8)CC7)nc6)cc5)s4)CC3)C[C@@H](O)CNC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@H](O)CC(N)=O)NC2=O)ccc1O.
What is the InChIKey of (3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide?
The InChIKey is JEDWADFIESVXIK-ORRZRHHISA-N. The full InChI is InChI=1S/C64H89N15O15S/c1-34-31-79-54(55(34)87)59(91)67-30-42(81)24-44(66-27-36-14-16-77(17-15-36)64-74-73-60(95-64)40-11-9-39(10-12-40)41-28-68-63(69-29-41)76-20-18-75(19-21-76)32-37-6-4-5-7-37)56(88)70-51(35(2)80)61(92)78-33-43(82)25-45(78)57(89)71-52(47(84)22-38-8-13-46(83)49(23-38)94-3)58(90)72-53(62(79)93)48(85)26-50(65)86/h8-13,23,28-29,34-37,42-45,47-48,51-55,66,80-85,87H,4-7,14-22,24-27,30-33H2,1-3H3,(H2,65,86)(H,67,91)(H,70,88)(H,71,89)(H,72,90)/t34-,35+,42+,43+,44?,45-,47+,48+,51-,52-,53-,54-,55-/m0/s1.
What are the key properties of (3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide?
(3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide has a molecular weight of 1340.57 g/mol, XLogP of -2.41, 17 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-[4-(cyclopentylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide is sourced from PubChem (CID 59524881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).