(2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-12-oxo-N-propan-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C27H42N4O3 — CID 10227124

About (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-12-oxo-N-propan-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-12-oxo-N-propan-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 10227124) has the molecular formula C27H42N4O3 and a molecular weight of 470.66 g/mol. Its IUPAC name is (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-12-oxo-N-propan-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

• Compound Name: (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-12-oxo-N-propan-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
• PubChem CID: 10227124
• Molecular Formula: C27H42N4O3
• Molecular Weight: 470.66 g/mol
• Exact Mass: 470.33
• IUPAC Name: (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-12-oxo-N-propan-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
• SMILES: CCC[C@H](C(N)=O)[C@H](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NC(C)C)C3)CC(C)C
• InChI: InChI=1S/C27H42N4O3/c1-6-8-21(25(28)32)20(13-16(2)3)15-29-22-12-11-18-9-7-10-19-14-23(26(33)30-17(4)5)31(24(18)19)27(22)34/h7,9-10,16-17,20-23,29H,6,8,11-15H2,1-5H3,(H2,28,32)(H,30,33)/t20-,21-,22-,23-/m0/s1
• InChIKey: CBPHADZHWFVHPE-MLCQCVOFSA-N
• XLogP: 2.94
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.66
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-12-oxo-N-propan-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

The IUPAC name of (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-12-oxo-N-propan-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 10227124) is (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-12-oxo-N-propan-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

What is the SMILES notation for (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-12-oxo-N-propan-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

The canonical SMILES for (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-12-oxo-N-propan-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is CCC[C@H](C(N)=O)[C@H](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NC(C)C)C3)CC(C)C.

What is the InChIKey of (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-12-oxo-N-propan-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

The InChIKey is CBPHADZHWFVHPE-MLCQCVOFSA-N. The full InChI is InChI=1S/C27H42N4O3/c1-6-8-21(25(28)32)20(13-16(2)3)15-29-22-12-11-18-9-7-10-19-14-23(26(33)30-17(4)5)31(24(18)19)27(22)34/h7,9-10,16-17,20-23,29H,6,8,11-15H2,1-5H3,(H2,28,32)(H,30,33)/t20-,21-,22-,23-/m0/s1.

What are the key properties of (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-12-oxo-N-propan-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

(2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-12-oxo-N-propan-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 470.66 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-12-oxo-N-propan-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 10227124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).