(3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C24H43N5O5S — CID 177470875

IUPAC(3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O
InChIInChI=1S/C24H43N5O5S/c1-8-15(6)20-23(33)25-12-18(30)26-17(11-13(2)3)22(32)27-16(9-10-35-7)21(31)28-19(14(4)5)24(34)29-20/h13-17,19-20H,8-12H2,1-7H3,(H,25,33)(H,26,30)(H,27,32)(H,28,31)(H,29,34)/t15-,16-,17-,19-,20-/m0/s1
InChIKeyZPYOZPBEVGBAKC-TXTPUJOMSA-N
MW513.71 g/mol
LogP0.56
Rot. Bonds8

About (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 177470875) has the molecular formula C24H43N5O5S and a molecular weight of 513.71 g/mol. Its IUPAC name is (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID177470875
Molecular FormulaC24H43N5O5S
Molecular Weight513.71 g/mol
Exact Mass513.30
IUPAC Name(3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O
InChIInChI=1S/C24H43N5O5S/c1-8-15(6)20-23(33)25-12-18(30)26-17(11-13(2)3)22(32)27-16(9-10-35-7)21(31)28-19(14(4)5)24(34)29-20/h13-17,19-20H,8-12H2,1-7H3,(H,25,33)(H,26,30)(H,27,32)(H,28,31)(H,29,34)/t15-,16-,17-,19-,20-/m0/s1
InChIKeyZPYOZPBEVGBAKC-TXTPUJOMSA-N
XLogP0.56
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.71
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone 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

15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 163114463
(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
CID 15226952
(3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 146035611
(3S,9S,12S,15S,18S,24S)-9-benzyl-18-(2-methylpropyl)-12-(2-methylsulfanylethyl)-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 23655167
(3S,9S,12S,15S,18S,21R,24S,27S,30S)-24,27-dibenzyl-9,18-bis[(2S)-butan-2-yl]-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
CID 163095840
(3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 21457975
15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 73108759
(3R)-3-butan-2-ylpiperazine-2,5-dione
CID 77105669
(3R)-3-[(2S)-butan-2-yl]piperazine-2,5-dione
CID 129365875
2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide
CID 150237324
(3S,6S,9S)-3,6-bis[(2S)-butan-2-yl]-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853605
2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 163061673

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 177470875) is (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O.
What is the InChIKey of (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is ZPYOZPBEVGBAKC-TXTPUJOMSA-N. The full InChI is InChI=1S/C24H43N5O5S/c1-8-15(6)20-23(33)25-12-18(30)26-17(11-13(2)3)22(32)27-16(9-10-35-7)21(31)28-19(14(4)5)24(34)29-20/h13-17,19-20H,8-12H2,1-7H3,(H,25,33)(H,26,30)(H,27,32)(H,28,31)(H,29,34)/t15-,16-,17-,19-,20-/m0/s1.
What are the key properties of (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
(3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 513.71 g/mol, XLogP of 0.56, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 177470875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).