[(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate

C61H74N10O11 — CID 164622659

IUPAC[(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](COC(=O)/C=C/c2ccc(N(C)C)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](COC(=O)/C=C/c2ccc(N(C)C)cc2)NC1=O
InChIInChI=1S/C61H74N10O11/c1-36(2)53-60(79)65-47(31-41-15-11-10-12-16-41)57(76)69-54(37(3)4)61(80)67-50(35-82-52(73)30-24-40-21-27-44(28-22-40)71(8)9)59(78)64-48(32-42-33-62-46-18-14-13-17-45(42)46)56(75)66-49(58(77)63-38(5)55(74)68-53)34-81-51(72)29-23-39-19-25-43(26-20-39)70(6)7/h10-30,33,36-38,47-50,53-54,62H,31-32,34-35H2,1-9H3,(H,63,77)(H,64,78)(H,65,79)(H,66,75)(H,67,80)(H,68,74)(H,69,76)/b29-23+,30-24+/t38-,47+,48-,49+,50-,53-,54-/m1/s1
InChIKeyMENYXCLHKUCWAO-RSWJRBPESA-N
MW1123.32 g/mol
LogP3.34
Rot. Bonds16

About [(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate

[(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 164622659) has the molecular formula C61H74N10O11 and a molecular weight of 1123.32 g/mol. Its IUPAC name is [(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID164622659
Molecular FormulaC61H74N10O11
Molecular Weight1123.32 g/mol
Exact Mass1122.55
IUPAC Name[(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](COC(=O)/C=C/c2ccc(N(C)C)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](COC(=O)/C=C/c2ccc(N(C)C)cc2)NC1=O
InChIInChI=1S/C61H74N10O11/c1-36(2)53-60(79)65-47(31-41-15-11-10-12-16-41)57(76)69-54(37(3)4)61(80)67-50(35-82-52(73)30-24-40-21-27-44(28-22-40)71(8)9)59(78)64-48(32-42-33-62-46-18-14-13-17-45(42)46)56(75)66-49(58(77)63-38(5)55(74)68-53)34-81-51(72)29-23-39-19-25-43(26-20-39)70(6)7/h10-30,33,36-38,47-50,53-54,62H,31-32,34-35H2,1-9H3,(H,63,77)(H,64,78)(H,65,79)(H,66,75)(H,67,80)(H,68,74)(H,69,76)/b29-23+,30-24+/t38-,47+,48-,49+,50-,53-,54-/m1/s1
InChIKeyMENYXCLHKUCWAO-RSWJRBPESA-N
XLogP3.34
TPSA278.57 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.32
LogP ≤ 53.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

(3S,6S,9S,12S)-3-benzyl-12-(1H-indol-3-ylmethyl)-9-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 102296395
(3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 167653943
(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 125038884
(3R,6R,15R,18R,21S,22S)-12-benzyl-21,22-difluoro-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 177472106
(3R,6R,15R,18R)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163325235
(3R,6S,9R,12S,15R,18R)-12-benzyl-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 636495
(3S,6R,9S,12R,15S,18R,21S,24R)-3-(hydroxymethyl)-9,15,21-tris(1H-indol-3-ylmethyl)-6,12,18-trimethyl-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 100961527
2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide
CID 163000672
2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10699031
3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 73108939
(3S,6R,9S,12S,15S,18R,20R)-3,9-dibenzyl-20-hydroxy-6-(1H-indol-3-ylmethyl)-12,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 175738863
1-hydroxy-1-[3-[(2S,5R,8S,11R,14S)-14-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8,11-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 139589927

Frequently Asked Questions

What is the IUPAC name of [(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of [(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 164622659) is [(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for [(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for [(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate is CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](COC(=O)/C=C/c2ccc(N(C)C)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](COC(=O)/C=C/c2ccc(N(C)C)cc2)NC1=O.
What is the InChIKey of [(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is MENYXCLHKUCWAO-RSWJRBPESA-N. The full InChI is InChI=1S/C61H74N10O11/c1-36(2)53-60(79)65-47(31-41-15-11-10-12-16-41)57(76)69-54(37(3)4)61(80)67-50(35-82-52(73)30-24-40-21-27-44(28-22-40)71(8)9)59(78)64-48(32-42-33-62-46-18-14-13-17-45(42)46)56(75)66-49(58(77)63-38(5)55(74)68-53)34-81-51(72)29-23-39-19-25-43(26-20-39)70(6)7/h10-30,33,36-38,47-50,53-54,62H,31-32,34-35H2,1-9H3,(H,63,77)(H,64,78)(H,65,79)(H,66,75)(H,67,80)(H,68,74)(H,69,76)/b29-23+,30-24+/t38-,47+,48-,49+,50-,53-,54-/m1/s1.
What are the key properties of [(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
[(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 1123.32 g/mol, XLogP of 3.34, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 164622659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).