(5S)-N-methyl-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide

C23H27N7O6S — CID 167286046

About (5S)-N-methyl-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide

(5S)-N-methyl-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide (PubChem CID 167286046) has the molecular formula C23H27N7O6S and a molecular weight of 529.58 g/mol. Its IUPAC name is (5S)-N-methyl-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide.

Molecular Properties

• Compound Name: (5S)-N-methyl-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide
• PubChem CID: 167286046
• Molecular Formula: C23H27N7O6S
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.17
• IUPAC Name: (5S)-N-methyl-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide
• SMILES: CNC(=O)C(=O)CC[C@H](NC(=O)c1nncs1)C(=O)Nc1cccn(CC(=O)NC23CC(C2)[C@@H]3C)c1=O
• InChI: InChI=1S/C23H27N7O6S/c1-12-13-8-23(12,9-13)28-17(32)10-30-7-3-4-15(22(30)36)27-18(33)14(5-6-16(31)19(34)24-2)26-20(35)21-29-25-11-37-21/h3-4,7,11-14H,5-6,8-10H2,1-2H3,(H,24,34)(H,26,35)(H,27,33)(H,28,32)/t12-,13?,14-,23?/m0/s1
• InChIKey: FAXHCTRRONUISX-GIGVQIBCSA-N
• XLogP: -0.55
• TPSA: 181.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-N-methyl-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide?

The IUPAC name of (5S)-N-methyl-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide (CID 167286046) is (5S)-N-methyl-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide.

What is the SMILES notation for (5S)-N-methyl-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide?

The canonical SMILES for (5S)-N-methyl-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide is CNC(=O)C(=O)CC[C@H](NC(=O)c1nncs1)C(=O)Nc1cccn(CC(=O)NC23CC(C2)[C@@H]3C)c1=O.

What is the InChIKey of (5S)-N-methyl-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide?

The InChIKey is FAXHCTRRONUISX-GIGVQIBCSA-N. The full InChI is InChI=1S/C23H27N7O6S/c1-12-13-8-23(12,9-13)28-17(32)10-30-7-3-4-15(22(30)36)27-18(33)14(5-6-16(31)19(34)24-2)26-20(35)21-29-25-11-37-21/h3-4,7,11-14H,5-6,8-10H2,1-2H3,(H,24,34)(H,26,35)(H,27,33)(H,28,32)/t12-,13?,14-,23?/m0/s1.

What are the key properties of (5S)-N-methyl-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide?

(5S)-N-methyl-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide has a molecular weight of 529.58 g/mol, XLogP of -0.55, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-methyl-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide is sourced from PubChem (CID 167286046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).