(2S,11S)-11-[[(2S,3S)-2-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C34H39N7O4S — CID 154682364

IUPAC(2S,11S)-11-[[(2S,3S)-2-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)N(CCc1csc2ccccc12)C(C)=O
InChIInChI=1S/C34H39N7O4S/c1-4-20(2)30(40(21(3)42)15-14-24-19-46-29-11-6-5-10-26(24)29)33(44)37-27-13-12-22-8-7-9-23-16-28(41(31(22)23)34(27)45)32(43)35-17-25-18-36-39-38-25/h5-11,18-20,27-28,30H,4,12-17H2,1-3H3,(H,35,43)(H,37,44)(H,36,38,39)/t20-,27-,28-,30-/m0/s1
InChIKeyYHSOJIZLVJVKKT-YSWUUNNPSA-N
MW641.80 g/mol
LogP3.53
Rot. Bonds11

About (2S,11S)-11-[[(2S,3S)-2-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S,11S)-11-[[(2S,3S)-2-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 154682364) has the molecular formula C34H39N7O4S and a molecular weight of 641.80 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S,3S)-2-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID154682364
Molecular FormulaC34H39N7O4S
Molecular Weight641.80 g/mol
Exact Mass641.28
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)N(CCc1csc2ccccc12)C(C)=O
InChIInChI=1S/C34H39N7O4S/c1-4-20(2)30(40(21(3)42)15-14-24-19-46-29-11-6-5-10-26(24)29)33(44)37-27-13-12-22-8-7-9-23-16-28(41(31(22)23)34(27)45)32(43)35-17-25-18-36-39-38-25/h5-11,18-20,27-28,30H,4,12-17H2,1-3H3,(H,35,43)(H,37,44)(H,36,38,39)/t20-,27-,28-,30-/m0/s1
InChIKeyYHSOJIZLVJVKKT-YSWUUNNPSA-N
XLogP3.53
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.80
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,11S)-11-[[(2S,3S)-2-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide with MolForge

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Related Compounds

(2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 154682458
(2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 154682419
(2S,11S)-11-[[(2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 154682428
(2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10239456
(2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 139337685
11-[[(2S,3S)-3-methyl-2-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10289209
(2S,11S)-11-[[(2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hexaheptacontahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126,128,130,132,134,136,138,140,142,144,146,148,150,152,154,156,158,160,162,164,166,168,170,172,174-heptaoctacontayne
CID 165069845
(2S,11S)-11-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155326009
11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 67960359
(2S,11S)-11-[[(2S)-2-benzamido-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155326135
(2S,11S)-11-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 57384583
(2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155326192

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 154682364) is (2S,11S)-11-[[(2S,3S)-2-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.
What is the SMILES notation for (2S,11S)-11-[[(2S,3S)-2-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for (2S,11S)-11-[[(2S,3S)-2-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)N(CCc1csc2ccccc12)C(C)=O.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is YHSOJIZLVJVKKT-YSWUUNNPSA-N. The full InChI is InChI=1S/C34H39N7O4S/c1-4-20(2)30(40(21(3)42)15-14-24-19-46-29-11-6-5-10-26(24)29)33(44)37-27-13-12-22-8-7-9-23-16-28(41(31(22)23)34(27)45)32(43)35-17-25-18-36-39-38-25/h5-11,18-20,27-28,30H,4,12-17H2,1-3H3,(H,35,43)(H,37,44)(H,36,38,39)/t20-,27-,28-,30-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
(2S,11S)-11-[[(2S,3S)-2-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 641.80 g/mol, XLogP of 3.53, 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-[acetyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 154682364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).