(10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide

C34H41N5O7S — CID 131893377

IUPAC(10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)NCCNS(C)(=O)=O)NC1=O
InChIInChI=1S/C34H41N5O7S/c1-22(2)18-28-33(42)39-29(32(41)35-16-17-36-47(3,44)45)20-24-12-14-26(15-13-24)46-27-11-7-10-25(21-27)31(40)37-30(34(43)38-28)19-23-8-5-4-6-9-23/h4-15,21-22,28-30,36H,16-20H2,1-3H3,(H,35,41)(H,37,40)(H,38,43)(H,39,42)/t28-,29-,30+/m0/s1
InChIKeyFKCNRKBBBARKBO-OIFRRMEBSA-N
MW663.80 g/mol
LogP2.06
Rot. Bonds9

About (10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide

(10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide (PubChem CID 131893377) has the molecular formula C34H41N5O7S and a molecular weight of 663.80 g/mol. Its IUPAC name is (10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide.

Molecular Properties

Compound Name(10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide
PubChem CID131893377
Molecular FormulaC34H41N5O7S
Molecular Weight663.80 g/mol
Exact Mass663.27
IUPAC Name(10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)NCCNS(C)(=O)=O)NC1=O
InChIInChI=1S/C34H41N5O7S/c1-22(2)18-28-33(42)39-29(32(41)35-16-17-36-47(3,44)45)20-24-12-14-26(15-13-24)46-27-11-7-10-25(21-27)31(40)37-30(34(43)38-28)19-23-8-5-4-6-9-23/h4-15,21-22,28-30,36H,16-20H2,1-3H3,(H,35,41)(H,37,40)(H,38,43)(H,39,42)/t28-,29-,30+/m0/s1
InChIKeyFKCNRKBBBARKBO-OIFRRMEBSA-N
XLogP2.06
TPSA171.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.80
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide with MolForge

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Related Compounds

(10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione
CID 131928336
(10R,13S,16S)-10-benzyl-16-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione
CID 131950487
(10R,13S,16S)-N-(3-amino-3-oxopropyl)-10-benzyl-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide
CID 131907944
(2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
CID 70884748
(12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131894754
(16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone
CID 177390601
(8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133075619
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
CID 70884755
(10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166622620
3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
CID 71141336
(11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
CID 155998840

Frequently Asked Questions

What is the IUPAC name of (10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide?
The IUPAC name of (10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide (CID 131893377) is (10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide.
What is the SMILES notation for (10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide?
The canonical SMILES for (10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)NCCNS(C)(=O)=O)NC1=O.
What is the InChIKey of (10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide?
The InChIKey is FKCNRKBBBARKBO-OIFRRMEBSA-N. The full InChI is InChI=1S/C34H41N5O7S/c1-22(2)18-28-33(42)39-29(32(41)35-16-17-36-47(3,44)45)20-24-12-14-26(15-13-24)46-27-11-7-10-25(21-27)31(40)37-30(34(43)38-28)19-23-8-5-4-6-9-23/h4-15,21-22,28-30,36H,16-20H2,1-3H3,(H,35,41)(H,37,40)(H,38,43)(H,39,42)/t28-,29-,30+/m0/s1.
What are the key properties of (10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide?
(10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide has a molecular weight of 663.80 g/mol, XLogP of 2.06, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide is sourced from PubChem (CID 131893377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).