(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione

C24H32N6O3S2 — CID 102094662

IUPAC(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione
SMILESCC(C)[C@@H]1NC(=S)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=S)[C@H](C)NC1=O
InChIInChI=1S/C24H32N6O3S2/c1-12(2)20-23(33)28-14(4)24(35)29-18(9-15-10-25-17-8-6-5-7-16(15)17)22(32)27-13(3)21(31)26-11-19(34)30-20/h5-8,10,12-14,18,20,25H,9,11H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)(H,29,35)(H,30,34)/t13-,14-,18-,20-/m0/s1
InChIKeyVOZSUZMGZNFIQM-OACKDKIBSA-N
MW516.69 g/mol
LogP1.08
Rot. Bonds3

About (3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione

(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione (PubChem CID 102094662) has the molecular formula C24H32N6O3S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is (3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione.

Molecular Properties

Compound Name(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione
PubChem CID102094662
Molecular FormulaC24H32N6O3S2
Molecular Weight516.69 g/mol
Exact Mass516.20
IUPAC Name(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione
SMILESCC(C)[C@@H]1NC(=S)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=S)[C@H](C)NC1=O
InChIInChI=1S/C24H32N6O3S2/c1-12(2)20-23(33)28-14(4)24(35)29-18(9-15-10-25-17-8-6-5-7-16(15)17)22(32)27-13(3)21(31)26-11-19(34)30-20/h5-8,10,12-14,18,20,25H,9,11H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)(H,29,35)(H,30,34)/t13-,14-,18-,20-/m0/s1
InChIKeyVOZSUZMGZNFIQM-OACKDKIBSA-N
XLogP1.08
TPSA127.15 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 51.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione with MolForge

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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
(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
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
(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
(3S,6S,9S)-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853752
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
6-butan-2-yl-18-(1H-indol-3-ylmethyl)-9,12-dimethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 85262850
(3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163104995
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione?
The IUPAC name of (3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione (CID 102094662) is (3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione.
What is the SMILES notation for (3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione?
The canonical SMILES for (3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione is CC(C)[C@@H]1NC(=S)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=S)[C@H](C)NC1=O.
What is the InChIKey of (3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione?
The InChIKey is VOZSUZMGZNFIQM-OACKDKIBSA-N. The full InChI is InChI=1S/C24H32N6O3S2/c1-12(2)20-23(33)28-14(4)24(35)29-18(9-15-10-25-17-8-6-5-7-16(15)17)22(32)27-13(3)21(31)26-11-19(34)30-20/h5-8,10,12-14,18,20,25H,9,11H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)(H,29,35)(H,30,34)/t13-,14-,18-,20-/m0/s1.
What are the key properties of (3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione?
(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione has a molecular weight of 516.69 g/mol, XLogP of 1.08, 3 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione is sourced from PubChem (CID 102094662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).