N-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide

C52H74N8O11S2 — CID 160566237

IUPACN-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)NC(CS)C(=O)C[C@@H](CCCCN(C)C)C(=O)N[C@@H](CC2=CCc3ccccc32)C(=O)OCC(=O)N2CCC[C@H]2C(=O)CC(CCCCNC(=O)C2CSCN2)C(=O)N1
InChIInChI=1S/C52H74N8O11S2/c1-32(61)42-16-10-23-60(42)51(69)38-27-46(64)55-40(29-72)44(62)25-35(14-7-9-21-58(2)3)49(67)57-39(24-34-19-18-33-12-4-5-15-37(33)34)52(70)71-28-47(65)59-22-11-17-43(59)45(63)26-36(48(66)56-38)13-6-8-20-53-50(68)41-30-73-31-54-41/h4-5,12,15,19,35-36,38-43,54,72H,6-11,13-14,16-18,20-31H2,1-3H3,(H,53,68)(H,55,64)(H,56,66)(H,57,67)/t35-,36?,38+,39+,40?,41?,42+,43+/m1/s1
InChIKeyOBHHYJYOFSOIMQ-ZUYCERATSA-N
MW1051.34 g/mol
LogP1.75
Rot. Bonds16

About N-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide

N-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 160566237) has the molecular formula C52H74N8O11S2 and a molecular weight of 1051.34 g/mol. Its IUPAC name is N-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide
PubChem CID160566237
Molecular FormulaC52H74N8O11S2
Molecular Weight1051.34 g/mol
Exact Mass1050.49
IUPAC NameN-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)NC(CS)C(=O)C[C@@H](CCCCN(C)C)C(=O)N[C@@H](CC2=CCc3ccccc32)C(=O)OCC(=O)N2CCC[C@H]2C(=O)CC(CCCCNC(=O)C2CSCN2)C(=O)N1
InChIInChI=1S/C52H74N8O11S2/c1-32(61)42-16-10-23-60(42)51(69)38-27-46(64)55-40(29-72)44(62)25-35(14-7-9-21-58(2)3)49(67)57-39(24-34-19-18-33-12-4-5-15-37(33)34)52(70)71-28-47(65)59-22-11-17-43(59)45(63)26-36(48(66)56-38)13-6-8-20-53-50(68)41-30-73-31-54-41/h4-5,12,15,19,35-36,38-43,54,72H,6-11,13-14,16-18,20-31H2,1-3H3,(H,53,68)(H,55,64)(H,56,66)(H,57,67)/t35-,36?,38+,39+,40?,41?,42+,43+/m1/s1
InChIKeyOBHHYJYOFSOIMQ-ZUYCERATSA-N
XLogP1.75
TPSA249.80 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.34
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide with MolForge

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Related Compounds

(2S)-1-[(1R,4S,13S,16R,19R,24R,33S)-24-amino-16-[4-(dimethylamino)butyl]-13-(3H-inden-1-ylmethyl)-3,9,12,15,18,25,31,35-octaoxo-11-oxa-21,22-dithia-8,14,26,32,36-pentazatricyclo[17.11.6.04,8]hexatriacontane-33-carbonyl]pyrrolidine-2-carboxamide
CID 152932220
N-[(3R,6S,9S,12R,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-3,12-bis(sulfanylmethyl)-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 140733695
(8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133076051
(8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-[(4-hydroxyphenyl)methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133076532
(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
N-[(3S,6S,9S,12S,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-3,12-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 140733696
(4R,7S,12S)-N-[4-(dimethylamino)butyl]-7-(hydroxymethyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074244
(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(4R)-2,4-dihydroxypentan-3-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate
CID 158448503
tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate
CID 159453283
N-[2-(2-hydroxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 110672368
N-(4-cyclopentylbutyl)-1,3-thiazolidine-4-carboxamide
CID 119327705
(7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076816

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide (CID 160566237) is N-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide is CC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)NC(CS)C(=O)C[C@@H](CCCCN(C)C)C(=O)N[C@@H](CC2=CCc3ccccc32)C(=O)OCC(=O)N2CCC[C@H]2C(=O)CC(CCCCNC(=O)C2CSCN2)C(=O)N1.
What is the InChIKey of N-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is OBHHYJYOFSOIMQ-ZUYCERATSA-N. The full InChI is InChI=1S/C52H74N8O11S2/c1-32(61)42-16-10-23-60(42)51(69)38-27-46(64)55-40(29-72)44(62)25-35(14-7-9-21-58(2)3)49(67)57-39(24-34-19-18-33-12-4-5-15-37(33)34)52(70)71-28-47(65)59-22-11-17-43(59)45(63)26-36(48(66)56-38)13-6-8-20-53-50(68)41-30-73-31-54-41/h4-5,12,15,19,35-36,38-43,54,72H,6-11,13-14,16-18,20-31H2,1-3H3,(H,53,68)(H,55,64)(H,56,66)(H,57,67)/t35-,36?,38+,39+,40?,41?,42+,43+/m1/s1.
What are the key properties of N-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide?
N-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 1051.34 g/mol, XLogP of 1.75, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6S,9R,16S,22S)-16-[(2S)-2-acetylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(3H-inden-1-ylmethyl)-2,5,8,11,14,18,21-heptaoxo-12-(sulfanylmethyl)-4-oxa-1,7,13,17-tetrazabicyclo[20.3.0]pentacosan-19-yl]butyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 160566237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).