(3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

C29H43N5O6S — CID 156580937

IUPAC(3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)N(C)C(=O)[C@H](CCSC)N(C)C1=O
InChIInChI=1S/C29H43N5O6S/c1-8-16(2)24-29(39)33(4)20(12-13-41-7)28(38)34(5)21(26(36)32-25(17(3)35)27(37)31-24)14-18-15-30-19-10-9-11-22(40-6)23(18)19/h9-11,15-17,20-21,24-25,30,35H,8,12-14H2,1-7H3,(H,31,37)(H,32,36)/t16-,17+,20-,21-,24-,25-/m0/s1
InChIKeyZWYVELQUUSTYOT-VNNCAGFVSA-N
MW589.76 g/mol
LogP1.54
Rot. Bonds9

About (3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

(3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 156580937) has the molecular formula C29H43N5O6S and a molecular weight of 589.76 g/mol. Its IUPAC name is (3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
PubChem CID156580937
Molecular FormulaC29H43N5O6S
Molecular Weight589.76 g/mol
Exact Mass589.29
IUPAC Name(3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)N(C)C(=O)[C@H](CCSC)N(C)C1=O
InChIInChI=1S/C29H43N5O6S/c1-8-16(2)24-29(39)33(4)20(12-13-41-7)28(38)34(5)21(26(36)32-25(17(3)35)27(37)31-24)14-18-15-30-19-10-9-11-22(40-6)23(18)19/h9-11,15-17,20-21,24-25,30,35H,8,12-14H2,1-7H3,(H,31,37)(H,32,36)/t16-,17+,20-,21-,24-,25-/m0/s1
InChIKeyZWYVELQUUSTYOT-VNNCAGFVSA-N
XLogP1.54
TPSA144.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.76
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-18-benzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-1-methyl-3-(2-methylsulfanylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 11962273
(2S,3R)-2-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide
CID 155925731
N-(1-hydroxybutan-2-yl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110005854
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[27-(1-hydroxyethyl)-6-[hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylbutanamide
CID 135302573
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
(3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 170687127
4-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 170305481
N-(1-hydroxypropan-2-yl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110005911
2-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]propanoic acid
CID 120523694
2-[(2S,5S,8S)-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9-trioxo-1,4,7-triazonan-2-yl]acetamide
CID 58652476
(3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione
CID 153365975
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 156580937) is (3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)N(C)C(=O)[C@H](CCSC)N(C)C1=O.
What is the InChIKey of (3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The InChIKey is ZWYVELQUUSTYOT-VNNCAGFVSA-N. The full InChI is InChI=1S/C29H43N5O6S/c1-8-16(2)24-29(39)33(4)20(12-13-41-7)28(38)34(5)21(26(36)32-25(17(3)35)27(37)31-24)14-18-15-30-19-10-9-11-22(40-6)23(18)19/h9-11,15-17,20-21,24-25,30,35H,8,12-14H2,1-7H3,(H,31,37)(H,32,36)/t16-,17+,20-,21-,24-,25-/m0/s1.
What are the key properties of (3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
(3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 589.76 g/mol, XLogP of 1.54, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S)-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-1,4-dimethyl-3-(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 156580937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).