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

C47H65N9O6S — CID 164621496

IUPAC(1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(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]2CSC(N2)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C47H65N9O6S/c1-24(2)17-34-41(57)52-36(19-28-21-48-32-15-11-9-13-30(28)32)42(58)50-35(18-25(3)4)43(59)55-39(26(5)6)46(62)53-37(20-29-22-49-33-16-12-10-14-31(29)33)44(60)56-40(27(7)8)47-54-38(23-63-47)45(61)51-34/h9-16,21-22,24-27,34-40,47-49,54H,17-20,23H2,1-8H3,(H,50,58)(H,51,61)(H,52,57)(H,53,62)(H,55,59)(H,56,60)/t34-,35-,36+,37-,38+,39+,40+,47?/m1/s1
InChIKeyKWLDLUKBUBPXMB-DWUKZZNASA-N
MW884.16 g/mol
LogP3.79
Rot. Bonds10

About (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(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)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(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 164621496) has the molecular formula C47H65N9O6S and a molecular weight of 884.16 g/mol. Its IUPAC name is (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(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)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(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 CID164621496
Molecular FormulaC47H65N9O6S
Molecular Weight884.16 g/mol
Exact Mass883.48
IUPAC Name(1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(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]2CSC(N2)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C47H65N9O6S/c1-24(2)17-34-41(57)52-36(19-28-21-48-32-15-11-9-13-30(28)32)42(58)50-35(18-25(3)4)43(59)55-39(26(5)6)46(62)53-37(20-29-22-49-33-16-12-10-14-31(29)33)44(60)56-40(27(7)8)47-54-38(23-63-47)45(61)51-34/h9-16,21-22,24-27,34-40,47-49,54H,17-20,23H2,1-8H3,(H,50,58)(H,51,61)(H,52,57)(H,53,62)(H,55,59)(H,56,60)/t34-,35-,36+,37-,38+,39+,40+,47?/m1/s1
InChIKeyKWLDLUKBUBPXMB-DWUKZZNASA-N
XLogP3.79
TPSA218.21 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.16
LogP ≤ 53.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(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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Related Compounds

(1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-4-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-10-(2-methylpropyl)-13,19-di(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 164610842
(1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,13,19-tri(propan-2-yl)-10-prop-2-ynyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
CID 164612220
7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(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 163367518
(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
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
(3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone
CID 163367525
2-[(2R,8R,11S,14R)-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 10626877
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,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
(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
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
2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-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 10556386

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(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)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(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 164621496) is (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(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)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(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)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(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]2CSC(N2)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(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 KWLDLUKBUBPXMB-DWUKZZNASA-N. The full InChI is InChI=1S/C47H65N9O6S/c1-24(2)17-34-41(57)52-36(19-28-21-48-32-15-11-9-13-30(28)32)42(58)50-35(18-25(3)4)43(59)55-39(26(5)6)46(62)53-37(20-29-22-49-33-16-12-10-14-31(29)33)44(60)56-40(27(7)8)47-54-38(23-63-47)45(61)51-34/h9-16,21-22,24-27,34-40,47-49,54H,17-20,23H2,1-8H3,(H,50,58)(H,51,61)(H,52,57)(H,53,62)(H,55,59)(H,56,60)/t34-,35-,36+,37-,38+,39+,40+,47?/m1/s1.
What are the key properties of (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(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)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(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 884.16 g/mol, XLogP of 3.79, 10 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(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 164621496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).