2-[4-[3-[3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide — IUPAC name, SMILES, InChIKey & properties

Name: 2-[4-[3-[3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[4-[3-[3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

2-[4-[3-[3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 158570167) has the molecular formula C52H62ClN7O7S2 and a molecular weight of 996.70 g/mol. Its IUPAC name is 2-[4-[3-[3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound Name	2-[4-[3-[3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
PubChem CID	158570167
Molecular Formula	C52H62ClN7O7S2
Molecular Weight	996.70 g/mol
Exact Mass	995.38
IUPAC Name	2-[4-[3-[3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
SMILES	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CC1CC(Oc3ccc(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4CN[C@@H](C)c4ccc(S(C)(=O)=O)cc4)C(C)(C)C)cc3)C1)c1nnc(C)n1-2
InChI	InChI=1S/C52H62ClN7O7S2/c1-29-31(3)68-51-46(29)47(36-11-15-37(53)16-12-36)55-44(49-58-57-32(4)60(49)51)26-39(61)21-34-22-42(23-34)67-41-17-9-33(10-18-41)24-45(63)56-48(52(5,6)7)50(64)59-28-40(62)25-38(59)27-54-30(2)35-13-19-43(20-14-35)69(8,65)66/h9-20,30,34,38,40,42,44,48,54,62H,21-28H2,1-8H3,(H,56,63)/t30-,34?,38-,40+,42?,44-,48+/m0/s1
InChIKey	HRZCSTAGGFFOSZ-XXAPMMTPSA-N
XLogP	7.80
TPSA	185.18 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	16
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.70
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Analyze 2-[4-[3-[3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of 2-[4-[3-[3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 158570167) is 2-[4-[3-[3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for 2-[4-[3-[3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for 2-[4-[3-[3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CC1CC(Oc3ccc(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4CN[C@@H](C)c4ccc(S(C)(=O)=O)cc4)C(C)(C)C)cc3)C1)c1nnc(C)n1-2.

What is the InChIKey of 2-[4-[3-[3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The InChIKey is HRZCSTAGGFFOSZ-XXAPMMTPSA-N. The full InChI is InChI=1S/C52H62ClN7O7S2/c1-29-31(3)68-51-46(29)47(36-11-15-37(53)16-12-36)55-44(49-58-57-32(4)60(49)51)26-39(61)21-34-22-42(23-34)67-41-17-9-33(10-18-41)24-45(63)56-48(52(5,6)7)50(64)59-28-40(62)25-38(59)27-54-30(2)35-13-19-43(20-14-35)69(8,65)66/h9-20,30,34,38,40,42,44,48,54,62H,21-28H2,1-8H3,(H,56,63)/t30-,34?,38-,40+,42?,44-,48+/m0/s1.

What are the key properties of 2-[4-[3-[3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

Where does this data come from?

All data for 2-[4-[3-[3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 158570167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).