N-[(3R)-3-(hydrazinecarbonyl)-5-hydroxy-1,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1a-yl]-2-[(1R,3R)-4-methyl-3-[[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide

C40H61N7O6S — CID 144898659

About N-[(3R)-3-(hydrazinecarbonyl)-5-hydroxy-1,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1a-yl]-2-[(1R,3R)-4-methyl-3-[[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide

N-[(3R)-3-(hydrazinecarbonyl)-5-hydroxy-1,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1a-yl]-2-[(1R,3R)-4-methyl-3-[[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide (PubChem CID 144898659) has the molecular formula C40H61N7O6S and a molecular weight of 768.04 g/mol. Its IUPAC name is N-[(3R)-3-(hydrazinecarbonyl)-5-hydroxy-1,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1a-yl]-2-[(1R,3R)-4-methyl-3-[[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-3-(hydrazinecarbonyl)-5-hydroxy-1,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1a-yl]-2-[(1R,3R)-4-methyl-3-[[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 144898659
• Molecular Formula: C40H61N7O6S
• Molecular Weight: 768.04 g/mol
• Exact Mass: 767.44
• IUPAC Name: N-[(3R)-3-(hydrazinecarbonyl)-5-hydroxy-1,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1a-yl]-2-[(1R,3R)-4-methyl-3-[[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
• SMILES: CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@H](CCC)NC(=O)[C@H]1CCCCN1C)c1nc(C(=O)NC23CC2c2ccc(O)cc2[C@H](C(=O)NN)C3)cs1
• InChI: InChI=1S/C40H61N7O6S/c1-7-12-30(42-37(51)32-13-10-11-17-46(32)6)39(52)47(16-8-2)33(24(4)5)20-34(53-18-9-3)38-43-31(23-54-38)36(50)44-40-21-28(35(49)45-41)27-19-25(48)14-15-26(27)29(40)22-40/h14-15,19,23-24,28-30,32-34,48H,7-13,16-18,20-22,41H2,1-6H3,(H,42,51)(H,44,50)(H,45,49)/t28-,29?,30+,32-,33-,34-,40?/m1/s1
• InChIKey: UWHPBMGEZPJFDF-PTZRVVIUSA-N
• XLogP: 4.87
• TPSA: 179.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.04
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(hydrazinecarbonyl)-5-hydroxy-1,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1a-yl]-2-[(1R,3R)-4-methyl-3-[[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(3R)-3-(hydrazinecarbonyl)-5-hydroxy-1,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1a-yl]-2-[(1R,3R)-4-methyl-3-[[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide (CID 144898659) is N-[(3R)-3-(hydrazinecarbonyl)-5-hydroxy-1,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1a-yl]-2-[(1R,3R)-4-methyl-3-[[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(3R)-3-(hydrazinecarbonyl)-5-hydroxy-1,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1a-yl]-2-[(1R,3R)-4-methyl-3-[[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(3R)-3-(hydrazinecarbonyl)-5-hydroxy-1,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1a-yl]-2-[(1R,3R)-4-methyl-3-[[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide is CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@H](CCC)NC(=O)[C@H]1CCCCN1C)c1nc(C(=O)NC23CC2c2ccc(O)cc2[C@H](C(=O)NN)C3)cs1.

What is the InChIKey of N-[(3R)-3-(hydrazinecarbonyl)-5-hydroxy-1,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1a-yl]-2-[(1R,3R)-4-methyl-3-[[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?

The InChIKey is UWHPBMGEZPJFDF-PTZRVVIUSA-N. The full InChI is InChI=1S/C40H61N7O6S/c1-7-12-30(42-37(51)32-13-10-11-17-46(32)6)39(52)47(16-8-2)33(24(4)5)20-34(53-18-9-3)38-43-31(23-54-38)36(50)44-40-21-28(35(49)45-41)27-19-25(48)14-15-26(27)29(40)22-40/h14-15,19,23-24,28-30,32-34,48H,7-13,16-18,20-22,41H2,1-6H3,(H,42,51)(H,44,50)(H,45,49)/t28-,29?,30+,32-,33-,34-,40?/m1/s1.

What are the key properties of N-[(3R)-3-(hydrazinecarbonyl)-5-hydroxy-1,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1a-yl]-2-[(1R,3R)-4-methyl-3-[[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?

N-[(3R)-3-(hydrazinecarbonyl)-5-hydroxy-1,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1a-yl]-2-[(1R,3R)-4-methyl-3-[[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 768.04 g/mol, XLogP of 4.87, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(hydrazinecarbonyl)-5-hydroxy-1,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1a-yl]-2-[(1R,3R)-4-methyl-3-[[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 144898659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).