(1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone

C43H68N8O6S — CID 177259677

IUPAC(1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@H]2NC(SC2(C)C)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C43H68N8O6S/c1-21(2)18-28-36(53)47-30(22(3)4)37(54)48-31(23(5)6)38(55)49-32(24(7)8)41-51-34(43(12,13)58-41)40(57)50-33(42(9,10)11)39(56)46-29(35(52)45-28)19-25-20-44-27-17-15-14-16-26(25)27/h14-17,20-24,28-34,41,44,51H,18-19H2,1-13H3,(H,45,52)(H,46,56)(H,47,53)(H,48,54)(H,49,55)(H,50,57)/t28-,29+,30+,31-,32+,33+,34-,41?/m1/s1
InChIKeyKCSAHVJIQJVPKA-DSMUEMNJSA-N
MW825.13 g/mol
LogP3.50
Rot. Bonds7

About (1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone

(1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone (PubChem CID 177259677) has the molecular formula C43H68N8O6S and a molecular weight of 825.13 g/mol. Its IUPAC name is (1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
PubChem CID177259677
Molecular FormulaC43H68N8O6S
Molecular Weight825.13 g/mol
Exact Mass824.50
IUPAC Name(1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@H]2NC(SC2(C)C)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C43H68N8O6S/c1-21(2)18-28-36(53)47-30(22(3)4)37(54)48-31(23(5)6)38(55)49-32(24(7)8)41-51-34(43(12,13)58-41)40(57)50-33(42(9,10)11)39(56)46-29(35(52)45-28)19-25-20-44-27-17-15-14-16-26(25)27/h14-17,20-24,28-34,41,44,51H,18-19H2,1-13H3,(H,45,52)(H,46,56)(H,47,53)(H,48,54)(H,49,55)(H,50,57)/t28-,29+,30+,31-,32+,33+,34-,41?/m1/s1
InChIKeyKCSAHVJIQJVPKA-DSMUEMNJSA-N
XLogP3.50
TPSA202.42 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.13
LogP ≤ 53.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?
The IUPAC name of (1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone (CID 177259677) is (1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?
The canonical SMILES for (1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone is CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@H]2NC(SC2(C)C)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?
The InChIKey is KCSAHVJIQJVPKA-DSMUEMNJSA-N. The full InChI is InChI=1S/C43H68N8O6S/c1-21(2)18-28-36(53)47-30(22(3)4)37(54)48-31(23(5)6)38(55)49-32(24(7)8)41-51-34(43(12,13)58-41)40(57)50-33(42(9,10)11)39(56)46-29(35(52)45-28)19-25-20-44-27-17-15-14-16-26(25)27/h14-17,20-24,28-34,41,44,51H,18-19H2,1-13H3,(H,45,52)(H,46,56)(H,47,53)(H,48,54)(H,49,55)(H,50,57)/t28-,29+,30+,31-,32+,33+,34-,41?/m1/s1.
What are the key properties of (1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?
(1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone has a molecular weight of 825.13 g/mol, XLogP of 3.50, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,10R,13S,16R,19S)-4-tert-butyl-7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-13,16,19-tri(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 177259677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).