2-[(3S,4S)-3-methyl-4-[(2-phenylacetyl)amino]-5-(2H-triazol-4-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C30H37N7O3 — CID 67960712

IUPAC2-[(3S,4S)-3-methyl-4-[(2-phenylacetyl)amino]-5-(2H-triazol-4-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESC[C@@H](CCC1(C(N)=O)Cc2cccc3c2N1C(=O)CCC3)[C@@H](CNCc1cn[nH]n1)NC(=O)Cc1ccccc1
InChIInChI=1S/C30H37N7O3/c1-20(25(19-32-17-24-18-33-36-35-24)34-26(38)15-21-7-3-2-4-8-21)13-14-30(29(31)40)16-23-11-5-9-22-10-6-12-27(39)37(30)28(22)23/h2-5,7-9,11,18,20,25,32H,6,10,12-17,19H2,1H3,(H2,31,40)(H,34,38)(H,33,35,36)/t20-,25+,30?/m0/s1
InChIKeySOVZPLCXDVGJBQ-QOYMKSMASA-N
MW543.67 g/mol
LogP2.19
Rot. Bonds12

About 2-[(3S,4S)-3-methyl-4-[(2-phenylacetyl)amino]-5-(2H-triazol-4-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

2-[(3S,4S)-3-methyl-4-[(2-phenylacetyl)amino]-5-(2H-triazol-4-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 67960712) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-[(3S,4S)-3-methyl-4-[(2-phenylacetyl)amino]-5-(2H-triazol-4-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name2-[(3S,4S)-3-methyl-4-[(2-phenylacetyl)amino]-5-(2H-triazol-4-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID67960712
Molecular FormulaC30H37N7O3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Name2-[(3S,4S)-3-methyl-4-[(2-phenylacetyl)amino]-5-(2H-triazol-4-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESC[C@@H](CCC1(C(N)=O)Cc2cccc3c2N1C(=O)CCC3)[C@@H](CNCc1cn[nH]n1)NC(=O)Cc1ccccc1
InChIInChI=1S/C30H37N7O3/c1-20(25(19-32-17-24-18-33-36-35-24)34-26(38)15-21-7-3-2-4-8-21)13-14-30(29(31)40)16-23-11-5-9-22-10-6-12-27(39)37(30)28(22)23/h2-5,7-9,11,18,20,25,32H,6,10,12-17,19H2,1H3,(H2,31,40)(H,34,38)(H,33,35,36)/t20-,25+,30?/m0/s1
InChIKeySOVZPLCXDVGJBQ-QOYMKSMASA-N
XLogP2.19
TPSA146.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-methyl-4-[(2-phenylacetyl)amino]-5-(2H-triazol-4-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of 2-[(3S,4S)-3-methyl-4-[(2-phenylacetyl)amino]-5-(2H-triazol-4-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 67960712) is 2-[(3S,4S)-3-methyl-4-[(2-phenylacetyl)amino]-5-(2H-triazol-4-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.
What is the SMILES notation for 2-[(3S,4S)-3-methyl-4-[(2-phenylacetyl)amino]-5-(2H-triazol-4-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for 2-[(3S,4S)-3-methyl-4-[(2-phenylacetyl)amino]-5-(2H-triazol-4-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is C[C@@H](CCC1(C(N)=O)Cc2cccc3c2N1C(=O)CCC3)[C@@H](CNCc1cn[nH]n1)NC(=O)Cc1ccccc1.
What is the InChIKey of 2-[(3S,4S)-3-methyl-4-[(2-phenylacetyl)amino]-5-(2H-triazol-4-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is SOVZPLCXDVGJBQ-QOYMKSMASA-N. The full InChI is InChI=1S/C30H37N7O3/c1-20(25(19-32-17-24-18-33-36-35-24)34-26(38)15-21-7-3-2-4-8-21)13-14-30(29(31)40)16-23-11-5-9-22-10-6-12-27(39)37(30)28(22)23/h2-5,7-9,11,18,20,25,32H,6,10,12-17,19H2,1H3,(H2,31,40)(H,34,38)(H,33,35,36)/t20-,25+,30?/m0/s1.
What are the key properties of 2-[(3S,4S)-3-methyl-4-[(2-phenylacetyl)amino]-5-(2H-triazol-4-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
2-[(3S,4S)-3-methyl-4-[(2-phenylacetyl)amino]-5-(2H-triazol-4-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 2.19, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-methyl-4-[(2-phenylacetyl)amino]-5-(2H-triazol-4-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 67960712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).