(2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide

C35H43N7O4S — CID 154682451

IUPAC(2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@H]1CCC2=CC=CC3(C)C[C@@H](C(=O)NCc4cn[nH]n4)N(C1=O)C23)N(CC)C(=O)Cc1csc2ccccc12
InChIInChI=1S/C35H43N7O4S/c1-5-21(3)30(41(6-2)29(43)16-23-20-47-28-12-8-7-11-25(23)28)33(45)38-26-14-13-22-10-9-15-35(4)17-27(42(31(22)35)34(26)46)32(44)36-18-24-19-37-40-39-24/h7-12,15,19-21,26-27,30-31H,5-6,13-14,16-18H2,1-4H3,(H,36,44)(H,38,45)(H,37,39,40)/t21-,26-,27-,30-,31?,35?/m0/s1
InChIKeyMLGWXRFWNBPLBM-UQRRHXFPSA-N
MW657.84 g/mol
LogP3.89
Rot. Bonds11

About (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide

(2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide (PubChem CID 154682451) has the molecular formula C35H43N7O4S and a molecular weight of 657.84 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide
PubChem CID154682451
Molecular FormulaC35H43N7O4S
Molecular Weight657.84 g/mol
Exact Mass657.31
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@H]1CCC2=CC=CC3(C)C[C@@H](C(=O)NCc4cn[nH]n4)N(C1=O)C23)N(CC)C(=O)Cc1csc2ccccc12
InChIInChI=1S/C35H43N7O4S/c1-5-21(3)30(41(6-2)29(43)16-23-20-47-28-12-8-7-11-25(23)28)33(45)38-26-14-13-22-10-9-15-35(4)17-27(42(31(22)35)34(26)46)32(44)36-18-24-19-37-40-39-24/h7-12,15,19-21,26-27,30-31H,5-6,13-14,16-18H2,1-4H3,(H,36,44)(H,38,45)(H,37,39,40)/t21-,26-,27-,30-,31?,35?/m0/s1
InChIKeyMLGWXRFWNBPLBM-UQRRHXFPSA-N
XLogP3.89
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.84
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide?
The IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide (CID 154682451) is (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide.
What is the SMILES notation for (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide?
The canonical SMILES for (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide is CC[C@H](C)[C@@H](C(=O)N[C@H]1CCC2=CC=CC3(C)C[C@@H](C(=O)NCc4cn[nH]n4)N(C1=O)C23)N(CC)C(=O)Cc1csc2ccccc12.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide?
The InChIKey is MLGWXRFWNBPLBM-UQRRHXFPSA-N. The full InChI is InChI=1S/C35H43N7O4S/c1-5-21(3)30(41(6-2)29(43)16-23-20-47-28-12-8-7-11-25(23)28)33(45)38-26-14-13-22-10-9-15-35(4)17-27(42(31(22)35)34(26)46)32(44)36-18-24-19-37-40-39-24/h7-12,15,19-21,26-27,30-31H,5-6,13-14,16-18H2,1-4H3,(H,36,44)(H,38,45)(H,37,39,40)/t21-,26-,27-,30-,31?,35?/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide?
(2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide has a molecular weight of 657.84 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-ethylamino]-3-methylpentanoyl]amino]-4-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-5,7-diene-2-carboxamide is sourced from PubChem (CID 154682451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).