ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methyl (1R)-2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;hydrochloride

C53H93ClN6O9 — CID 159780089

About ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methyl (1R)-2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;hydrochloride

ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methyl (1R)-2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;hydrochloride (PubChem CID 159780089) has the molecular formula C53H93ClN6O9 and a molecular weight of 993.81 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methyl (1R)-2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methyl (1R)-2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;hydrochloride
• PubChem CID: 159780089
• Molecular Formula: C53H93ClN6O9
• Molecular Weight: 993.81 g/mol
• Exact Mass: 992.67
• IUPAC Name: ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methyl (1R)-2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;hydrochloride
• SMILES: CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C.COC(=O)[C@@H]1CCCC1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C.Cl
• InChI: InChI=1S/C29H49N3O5.C24H43N3O4.ClH/c1-18(2)23(17-19(3)24(33)20-13-12-14-21(20)28(36)37-9)32(8)27(35)25(29(4,5)6)30-26(34)22-15-10-11-16-31(22)7;1-10-31-23(30)17(4)15-19(16(2)3)27(9)22(29)20(24(5,6)7)25-21(28)18-13-11-12-14-26(18)8;/h17-18,20-23,25H,10-16H2,1-9H3,(H,30,34);15-16,18-20H,10-14H2,1-9H3,(H,25,28);1H/b19-17+;17-15+;/t20?,21-,22-,23-,25-;18-,19-,20-;/m11./s1
• InChIKey: HNPBKNNSEBYNPX-MKNFEGAQSA-N
• XLogP: 7.01
• TPSA: 174.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.81
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methyl (1R)-2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;hydrochloride?

The IUPAC name of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methyl (1R)-2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;hydrochloride (CID 159780089) is ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methyl (1R)-2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;hydrochloride.

What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methyl (1R)-2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;hydrochloride?

The canonical SMILES for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methyl (1R)-2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;hydrochloride is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C.COC(=O)[C@@H]1CCCC1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C.Cl.

What is the InChIKey of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methyl (1R)-2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;hydrochloride?

The InChIKey is HNPBKNNSEBYNPX-MKNFEGAQSA-N. The full InChI is InChI=1S/C29H49N3O5.C24H43N3O4.ClH/c1-18(2)23(17-19(3)24(33)20-13-12-14-21(20)28(36)37-9)32(8)27(35)25(29(4,5)6)30-26(34)22-15-10-11-16-31(22)7;1-10-31-23(30)17(4)15-19(16(2)3)27(9)22(29)20(24(5,6)7)25-21(28)18-13-11-12-14-26(18)8;/h17-18,20-23,25H,10-16H2,1-9H3,(H,30,34);15-16,18-20H,10-14H2,1-9H3,(H,25,28);1H/b19-17+;17-15+;/t20?,21-,22-,23-,25-;18-,19-,20-;/m11./s1.

What are the key properties of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methyl (1R)-2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;hydrochloride?

ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methyl (1R)-2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;hydrochloride has a molecular weight of 993.81 g/mol, XLogP of 7.01, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methyl (1R)-2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;hydrochloride is sourced from PubChem (CID 159780089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).