2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid

C34H34ClN7O3S — CID 172549029

IUPAC2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(c3ccc(C#CCCN)c(C(=O)O)c3)CC1)c1nnc(C)n1-2
InChIInChI=1S/C34H34ClN7O3S/c1-20-21(2)46-33-30(20)31(24-7-10-25(35)11-8-24)37-28(32-39-38-22(3)42(32)33)19-29(43)41-16-14-40(15-17-41)26-12-9-23(6-4-5-13-36)27(18-26)34(44)45/h7-12,18,28H,5,13-17,19,36H2,1-3H3,(H,44,45)/t28-/m0/s1
InChIKeyBZZOVWLJAWPLFI-NDEPHWFRSA-N
MW656.21 g/mol
LogP4.94
Rot. Bonds6

About 2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid

2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid (PubChem CID 172549029) has the molecular formula C34H34ClN7O3S and a molecular weight of 656.21 g/mol. Its IUPAC name is 2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid
PubChem CID172549029
Molecular FormulaC34H34ClN7O3S
Molecular Weight656.21 g/mol
Exact Mass655.21
IUPAC Name2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(c3ccc(C#CCCN)c(C(=O)O)c3)CC1)c1nnc(C)n1-2
InChIInChI=1S/C34H34ClN7O3S/c1-20-21(2)46-33-30(20)31(24-7-10-25(35)11-8-24)37-28(32-39-38-22(3)42(32)33)19-29(43)41-16-14-40(15-17-41)26-12-9-23(6-4-5-13-36)27(18-26)34(44)45/h7-12,18,28H,5,13-17,19,36H2,1-3H3,(H,44,45)/t28-/m0/s1
InChIKeyBZZOVWLJAWPLFI-NDEPHWFRSA-N
XLogP4.94
TPSA129.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.21
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid with MolForge

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Related Compounds

1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-2-[(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]ethanone
CID 168938771
2-[(9R)-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]acetamide
CID 124581723
2-[(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]-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethanone
CID 71290329
1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone
CID 176728121
1-[4-[4-(5-aminopent-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone
CID 176728019
methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[1-[2-[(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]acetyl]piperidine-4-carbonyl]amino]prop-1-ynyl]benzoate
CID 168938760
3-[(E)-4-[4-[2-[(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]acetyl]piperazin-1-yl]-4-oxobut-2-enoyl]benzonitrile
CID 171527623
N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[(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]acetamide
CID 172548995
1-[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]-3-methylbutan-2-one
CID 78051166
2-[(9S)-4,5,13-trimethyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
CID 68543869
methyl 2-(3-aminoprop-1-ynyl)-4-[[2-[(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]acetyl]amino]benzoate;hydrochloride
CID 169003588
(9R)-7-(4-chlorophenyl)-9-ethyl-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171650365

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid (CID 172549029) is 2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(c3ccc(C#CCCN)c(C(=O)O)c3)CC1)c1nnc(C)n1-2.
What is the InChIKey of 2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid?
The InChIKey is BZZOVWLJAWPLFI-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H34ClN7O3S/c1-20-21(2)46-33-30(20)31(24-7-10-25(35)11-8-24)37-28(32-39-38-22(3)42(32)33)19-29(43)41-16-14-40(15-17-41)26-12-9-23(6-4-5-13-36)27(18-26)34(44)45/h7-12,18,28H,5,13-17,19,36H2,1-3H3,(H,44,45)/t28-/m0/s1.
What are the key properties of 2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid?
2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid has a molecular weight of 656.21 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobut-1-ynyl)-5-[4-[2-[(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]acetyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 172549029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).