ethyl (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-[[amino-[(2-amino-3-methylpentanoyl)amino]methylidene]amino]-2-hydroxycyclopentane-1-carboxylate

C23H43N5O5 — CID 10116074

About ethyl (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-[[amino-[(2-amino-3-methylpentanoyl)amino]methylidene]amino]-2-hydroxycyclopentane-1-carboxylate

ethyl (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-[[amino-[(2-amino-3-methylpentanoyl)amino]methylidene]amino]-2-hydroxycyclopentane-1-carboxylate (PubChem CID 10116074) has the molecular formula C23H43N5O5 and a molecular weight of 469.63 g/mol. Its IUPAC name is ethyl (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-[[amino-[(2-amino-3-methylpentanoyl)amino]methylidene]amino]-2-hydroxycyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-[[amino-[(2-amino-3-methylpentanoyl)amino]methylidene]amino]-2-hydroxycyclopentane-1-carboxylate
• PubChem CID: 10116074
• Molecular Formula: C23H43N5O5
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.33
• IUPAC Name: ethyl (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-[[amino-[(2-amino-3-methylpentanoyl)amino]methylidene]amino]-2-hydroxycyclopentane-1-carboxylate
• SMILES: CCOC(=O)[C@H]1C[C@@H](/N=C(\N)NC(=O)C(N)C(C)CC)[C@H](C(NC(C)=O)C(CC)CC)[C@@H]1O
• InChI: InChI=1S/C23H43N5O5/c1-7-12(5)18(24)21(31)28-23(25)27-16-11-15(22(32)33-10-4)20(30)17(16)19(26-13(6)29)14(8-2)9-3/h12,14-20,30H,7-11,24H2,1-6H3,(H,26,29)(H3,25,27,28,31)/t12?,15-,16+,17+,18?,19?,20+/m0/s1
• InChIKey: WYBQBBYZEFGFDN-DIOVLJPTSA-N
• XLogP: 0.66
• TPSA: 169.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 ethyl (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-[[amino-[(2-amino-3-methylpentanoyl)amino]methylidene]amino]-2-hydroxycyclopentane-1-carboxylate?

The IUPAC name of ethyl (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-[[amino-[(2-amino-3-methylpentanoyl)amino]methylidene]amino]-2-hydroxycyclopentane-1-carboxylate (CID 10116074) is ethyl (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-[[amino-[(2-amino-3-methylpentanoyl)amino]methylidene]amino]-2-hydroxycyclopentane-1-carboxylate.

What is the SMILES notation for ethyl (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-[[amino-[(2-amino-3-methylpentanoyl)amino]methylidene]amino]-2-hydroxycyclopentane-1-carboxylate?

The canonical SMILES for ethyl (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-[[amino-[(2-amino-3-methylpentanoyl)amino]methylidene]amino]-2-hydroxycyclopentane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H](/N=C(\N)NC(=O)C(N)C(C)CC)[C@H](C(NC(C)=O)C(CC)CC)[C@@H]1O.

What is the InChIKey of ethyl (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-[[amino-[(2-amino-3-methylpentanoyl)amino]methylidene]amino]-2-hydroxycyclopentane-1-carboxylate?

The InChIKey is WYBQBBYZEFGFDN-DIOVLJPTSA-N. The full InChI is InChI=1S/C23H43N5O5/c1-7-12(5)18(24)21(31)28-23(25)27-16-11-15(22(32)33-10-4)20(30)17(16)19(26-13(6)29)14(8-2)9-3/h12,14-20,30H,7-11,24H2,1-6H3,(H,26,29)(H3,25,27,28,31)/t12?,15-,16+,17+,18?,19?,20+/m0/s1.

What are the key properties of ethyl (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-[[amino-[(2-amino-3-methylpentanoyl)amino]methylidene]amino]-2-hydroxycyclopentane-1-carboxylate?

ethyl (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-[[amino-[(2-amino-3-methylpentanoyl)amino]methylidene]amino]-2-hydroxycyclopentane-1-carboxylate has a molecular weight of 469.63 g/mol, XLogP of 0.66, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-[[amino-[(2-amino-3-methylpentanoyl)amino]methylidene]amino]-2-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 10116074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).