(2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide

C36H45N7O6S — CID 142558504

IUPAC(2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide
SMILESCn1cc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)[C@@H]3C[C@]3(N3CCCS3(=O)=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)cn1
InChIInChI=1S/C36H45N7O6S/c1-41-24-26(23-38-41)22-37-33(44)32-19-25-8-5-10-28(18-25)49-29-11-6-9-27(20-29)30-21-36(30,43-15-7-17-50(43,47)48)35(46)40-31(34(45)39-32)12-16-42-13-3-2-4-14-42/h5-6,8-11,18,20,23-24,30-32H,2-4,7,12-17,19,21-22H2,1H3,(H,37,44)(H,39,45)(H,40,46)/t30-,31-,32-,36+/m0/s1
InChIKeyMRMYDQPDUDFSTM-IMRGVNHMSA-N
MW703.87 g/mol
LogP2.19
Rot. Bonds7

About (2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide

(2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide (PubChem CID 142558504) has the molecular formula C36H45N7O6S and a molecular weight of 703.87 g/mol. Its IUPAC name is (2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide.

Molecular Properties

Compound Name(2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide
PubChem CID142558504
Molecular FormulaC36H45N7O6S
Molecular Weight703.87 g/mol
Exact Mass703.32
IUPAC Name(2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide
SMILESCn1cc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)[C@@H]3C[C@]3(N3CCCS3(=O)=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)cn1
InChIInChI=1S/C36H45N7O6S/c1-41-24-26(23-38-41)22-37-33(44)32-19-25-8-5-10-28(18-25)49-29-11-6-9-27(20-29)30-21-36(30,43-15-7-17-50(43,47)48)35(46)40-31(34(45)39-32)12-16-42-13-3-2-4-14-42/h5-6,8-11,18,20,23-24,30-32H,2-4,7,12-17,19,21-22H2,1H3,(H,37,44)(H,39,45)(H,40,46)/t30-,31-,32-,36+/m0/s1
InChIKeyMRMYDQPDUDFSTM-IMRGVNHMSA-N
XLogP2.19
TPSA154.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.87
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide with MolForge

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Related Compounds

trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate
CID 165378390
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
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tert-butyl N-[(10S,13S,16S)-10-[(4-methylphenyl)methylcarbamoyl]-12,15-dioxo-13-(2-phenylethyl)-2-oxa-11,14-diazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-16-yl]carbamate
CID 138550009
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N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide
CID 115590808
4-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 146122949
(7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide?
The IUPAC name of (2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide (CID 142558504) is (2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide.
What is the SMILES notation for (2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide?
The canonical SMILES for (2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide is Cn1cc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)[C@@H]3C[C@]3(N3CCCS3(=O)=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)cn1.
What is the InChIKey of (2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide?
The InChIKey is MRMYDQPDUDFSTM-IMRGVNHMSA-N. The full InChI is InChI=1S/C36H45N7O6S/c1-41-24-26(23-38-41)22-37-33(44)32-19-25-8-5-10-28(18-25)49-29-11-6-9-27(20-29)30-21-36(30,43-15-7-17-50(43,47)48)35(46)40-31(34(45)39-32)12-16-42-13-3-2-4-14-42/h5-6,8-11,18,20,23-24,30-32H,2-4,7,12-17,19,21-22H2,1H3,(H,37,44)(H,39,45)(H,40,46)/t30-,31-,32-,36+/m0/s1.
What are the key properties of (2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide?
(2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide has a molecular weight of 703.87 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide is sourced from PubChem (CID 142558504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).