(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride

C25H41ClN10O4 — CID 67746195

About (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride

(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride (PubChem CID 67746195) has the molecular formula C25H41ClN10O4 and a molecular weight of 581.12 g/mol. Its IUPAC name is (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride
• PubChem CID: 67746195
• Molecular Formula: C25H41ClN10O4
• Molecular Weight: 581.12 g/mol
• Exact Mass: 580.30
• IUPAC Name: (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NC(=O)CN(C)C)C(=O)N(CCNC(=O)c2cnccn2)C2CC2)C1
• InChI: InChI=1S/C25H40N10O4.ClH/c1-33(2)16-22(37)32-19(12-21(36)31-13-17-4-3-10-34(15-17)25(26)27)24(39)35(18-5-6-18)11-9-30-23(38)20-14-28-7-8-29-20;/h7-8,14,17-19H,3-6,9-13,15-16H2,1-2H3,(H3,26,27)(H,30,38)(H,31,36)(H,32,37);1H/t17-,19-;/m0./s1
• InChIKey: AINVRTXKDJVGTN-QQTWVUFVSA-N
• XLogP: -1.22
• TPSA: 189.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.12
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride?

The IUPAC name of (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride (CID 67746195) is (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride.

What is the SMILES notation for (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride?

The canonical SMILES for (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NC(=O)CN(C)C)C(=O)N(CCNC(=O)c2cnccn2)C2CC2)C1.

What is the InChIKey of (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride?

The InChIKey is AINVRTXKDJVGTN-QQTWVUFVSA-N. The full InChI is InChI=1S/C25H40N10O4.ClH/c1-33(2)16-22(37)32-19(12-21(36)31-13-17-4-3-10-34(15-17)25(26)27)24(39)35(18-5-6-18)11-9-30-23(38)20-14-28-7-8-29-20;/h7-8,14,17-19H,3-6,9-13,15-16H2,1-2H3,(H3,26,27)(H,30,38)(H,31,36)(H,32,37);1H/t17-,19-;/m0./s1.

What are the key properties of (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride?

(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride has a molecular weight of 581.12 g/mol, XLogP of -1.22, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride is sourced from PubChem (CID 67746195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).