(3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone

C29H37N7O5S — CID 135087974

IUPAC(3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
SMILESCC(C)[C@@H]1NC(=O)[C@@H](C)N(C(=O)c2cn3ccsc3n2)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O
InChIInChI=1S/C29H37N7O5S/c1-18(2)24-28(41)34(4)17-23(37)31-21(15-20-9-6-5-7-10-20)26(39)30-11-8-12-36(19(3)25(38)33-24)27(40)22-16-35-13-14-42-29(35)32-22/h5-7,9-10,13-14,16,18-19,21,24H,8,11-12,15,17H2,1-4H3,(H,30,39)(H,31,37)(H,33,38)/t19-,21+,24+/m1/s1
InChIKeyDHOGLIWHKLFPLC-IZIIKQMZSA-N
MW595.73 g/mol
LogP1.07
Rot. Bonds4

About (3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone

(3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone (PubChem CID 135087974) has the molecular formula C29H37N7O5S and a molecular weight of 595.73 g/mol. Its IUPAC name is (3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
PubChem CID135087974
Molecular FormulaC29H37N7O5S
Molecular Weight595.73 g/mol
Exact Mass595.26
IUPAC Name(3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
SMILESCC(C)[C@@H]1NC(=O)[C@@H](C)N(C(=O)c2cn3ccsc3n2)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O
InChIInChI=1S/C29H37N7O5S/c1-18(2)24-28(41)34(4)17-23(37)31-21(15-20-9-6-5-7-10-20)26(39)30-11-8-12-36(19(3)25(38)33-24)27(40)22-16-35-13-14-42-29(35)32-22/h5-7,9-10,13-14,16,18-19,21,24H,8,11-12,15,17H2,1-4H3,(H,30,39)(H,31,37)(H,33,38)/t19-,21+,24+/m1/s1
InChIKeyDHOGLIWHKLFPLC-IZIIKQMZSA-N
XLogP1.07
TPSA145.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.73
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
CID 135120024
(3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
CID 135118448
(3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
CID 135103446
(3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
CID 135101577
(2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135099634
(1R,4R,10S,14S)-4-benzyl-16-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154569274
(4S,18S)-14-acetyl-18-benzyl-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione
CID 138386463
(14R,17S)-14-benzyl-20-methyl-8-(1-methylpyrrole-2-carbonyl)-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137342157
(4S,18S)-14-[4-(azepan-1-yl)-4-oxobutanoyl]-18-benzyl-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione
CID 138385648
(2S,5S,8S,11R)-11-benzyl-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131939129
(3S,6S,9S)-3-benzyl-6,7-dimethyl-13-(1-methylpiperidine-4-carbonyl)-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131919608
(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(2-phenyl-1,3-thiazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154569375

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone (CID 135087974) is (3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone is CC(C)[C@@H]1NC(=O)[C@@H](C)N(C(=O)c2cn3ccsc3n2)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O.
What is the InChIKey of (3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?
The InChIKey is DHOGLIWHKLFPLC-IZIIKQMZSA-N. The full InChI is InChI=1S/C29H37N7O5S/c1-18(2)24-28(41)34(4)17-23(37)31-21(15-20-9-6-5-7-10-20)26(39)30-11-8-12-36(19(3)25(38)33-24)27(40)22-16-35-13-14-42-29(35)32-22/h5-7,9-10,13-14,16,18-19,21,24H,8,11-12,15,17H2,1-4H3,(H,30,39)(H,31,37)(H,33,38)/t19-,21+,24+/m1/s1.
What are the key properties of (3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?
(3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone has a molecular weight of 595.73 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135087974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).