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

C29H34F2N8O3 — CID 67960711

IUPAC2-[(3S,4S)-4-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methyl-5-(2H-tetrazol-5-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](CNCc1nn[nH]n1)NC(=O)Cc1cccc(F)c1F
InChIInChI=1S/C29H34F2N8O3/c1-17(11-12-29(28(32)42)14-20-8-2-5-18-6-4-10-25(41)39(29)27(18)20)22(15-33-16-23-35-37-38-36-23)34-24(40)13-19-7-3-9-21(30)26(19)31/h2-3,5,7-9,17,22,33H,4,6,10-16H2,1H3,(H2,32,42)(H,34,40)(H,35,36,37,38)/t17-,22+,29?/m0/s1
InChIKeyADDPRSJELMBQFS-GKXFYFDXSA-N
MW580.64 g/mol
LogP1.86
Rot. Bonds12

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

2-[(3S,4S)-4-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methyl-5-(2H-tetrazol-5-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 67960711) has the molecular formula C29H34F2N8O3 and a molecular weight of 580.64 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methyl-5-(2H-tetrazol-5-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)-4-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methyl-5-(2H-tetrazol-5-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID67960711
Molecular FormulaC29H34F2N8O3
Molecular Weight580.64 g/mol
Exact Mass580.27
IUPAC Name2-[(3S,4S)-4-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methyl-5-(2H-tetrazol-5-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](CNCc1nn[nH]n1)NC(=O)Cc1cccc(F)c1F
InChIInChI=1S/C29H34F2N8O3/c1-17(11-12-29(28(32)42)14-20-8-2-5-18-6-4-10-25(41)39(29)27(18)20)22(15-33-16-23-35-37-38-36-23)34-24(40)13-19-7-3-9-21(30)26(19)31/h2-3,5,7-9,17,22,33H,4,6,10-16H2,1H3,(H2,32,42)(H,34,40)(H,35,36,37,38)/t17-,22+,29?/m0/s1
InChIKeyADDPRSJELMBQFS-GKXFYFDXSA-N
XLogP1.86
TPSA158.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4S)-4-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methyl-5-(2H-tetrazol-5-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methyl-5-(2H-tetrazol-5-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)-4-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methyl-5-(2H-tetrazol-5-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 67960711) is 2-[(3S,4S)-4-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methyl-5-(2H-tetrazol-5-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)-4-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methyl-5-(2H-tetrazol-5-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)-4-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methyl-5-(2H-tetrazol-5-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](CNCc1nn[nH]n1)NC(=O)Cc1cccc(F)c1F.
What is the InChIKey of 2-[(3S,4S)-4-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methyl-5-(2H-tetrazol-5-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is ADDPRSJELMBQFS-GKXFYFDXSA-N. The full InChI is InChI=1S/C29H34F2N8O3/c1-17(11-12-29(28(32)42)14-20-8-2-5-18-6-4-10-25(41)39(29)27(18)20)22(15-33-16-23-35-37-38-36-23)34-24(40)13-19-7-3-9-21(30)26(19)31/h2-3,5,7-9,17,22,33H,4,6,10-16H2,1H3,(H2,32,42)(H,34,40)(H,35,36,37,38)/t17-,22+,29?/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methyl-5-(2H-tetrazol-5-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
2-[(3S,4S)-4-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methyl-5-(2H-tetrazol-5-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 580.64 g/mol, XLogP of 1.86, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methyl-5-(2H-tetrazol-5-ylmethylamino)pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 67960711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).