(3R)-3-[[(2S)-11-[[(2S)-2-[(2S)-butan-2-yl]-4,4-dimethylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid

C29H41N7O5 — CID 159634360

About (3R)-3-[[(2S)-11-[[(2S)-2-[(2S)-butan-2-yl]-4,4-dimethylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid

(3R)-3-[[(2S)-11-[[(2S)-2-[(2S)-butan-2-yl]-4,4-dimethylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid (PubChem CID 159634360) has the molecular formula C29H41N7O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is (3R)-3-[[(2S)-11-[[(2S)-2-[(2S)-butan-2-yl]-4,4-dimethylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2S)-11-[[(2S)-2-[(2S)-butan-2-yl]-4,4-dimethylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
• PubChem CID: 159634360
• Molecular Formula: C29H41N7O5
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.32
• IUPAC Name: (3R)-3-[[(2S)-11-[[(2S)-2-[(2S)-butan-2-yl]-4,4-dimethylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
• SMILES: CC[C@H](C)[C@H](CC(C)(C)C)C(=O)NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)O)Cc1nn[nH]n1)C3
• InChI: InChI=1S/C29H41N7O5/c1-6-16(2)20(15-29(3,4)5)26(39)31-21-11-10-17-8-7-9-18-12-22(36(25(17)18)28(21)41)27(40)30-19(14-24(37)38)13-23-32-34-35-33-23/h7-9,16,19-22H,6,10-15H2,1-5H3,(H,30,40)(H,31,39)(H,37,38)(H,32,33,34,35)/t16-,19+,20-,21?,22-/m0/s1
• InChIKey: MPNXBRDDNXWUMV-SGAKLJAISA-N
• XLogP: 2.19
• TPSA: 170.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-11-[[(2S)-2-[(2S)-butan-2-yl]-4,4-dimethylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid?

The IUPAC name of (3R)-3-[[(2S)-11-[[(2S)-2-[(2S)-butan-2-yl]-4,4-dimethylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid (CID 159634360) is (3R)-3-[[(2S)-11-[[(2S)-2-[(2S)-butan-2-yl]-4,4-dimethylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid.

What is the SMILES notation for (3R)-3-[[(2S)-11-[[(2S)-2-[(2S)-butan-2-yl]-4,4-dimethylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid?

The canonical SMILES for (3R)-3-[[(2S)-11-[[(2S)-2-[(2S)-butan-2-yl]-4,4-dimethylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid is CC[C@H](C)[C@H](CC(C)(C)C)C(=O)NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)O)Cc1nn[nH]n1)C3.

What is the InChIKey of (3R)-3-[[(2S)-11-[[(2S)-2-[(2S)-butan-2-yl]-4,4-dimethylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid?

The InChIKey is MPNXBRDDNXWUMV-SGAKLJAISA-N. The full InChI is InChI=1S/C29H41N7O5/c1-6-16(2)20(15-29(3,4)5)26(39)31-21-11-10-17-8-7-9-18-12-22(36(25(17)18)28(21)41)27(40)30-19(14-24(37)38)13-23-32-34-35-33-23/h7-9,16,19-22H,6,10-15H2,1-5H3,(H,30,40)(H,31,39)(H,37,38)(H,32,33,34,35)/t16-,19+,20-,21?,22-/m0/s1.

What are the key properties of (3R)-3-[[(2S)-11-[[(2S)-2-[(2S)-butan-2-yl]-4,4-dimethylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid?

(3R)-3-[[(2S)-11-[[(2S)-2-[(2S)-butan-2-yl]-4,4-dimethylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid has a molecular weight of 567.69 g/mol, XLogP of 2.19, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-11-[[(2S)-2-[(2S)-butan-2-yl]-4,4-dimethylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 159634360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).