ethyl (1R,3S,4R)-3-(1-acetamido-2-propylpentyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclopentane-1-carboxylate

C29H52N4O7 — CID 163716199

About ethyl (1R,3S,4R)-3-(1-acetamido-2-propylpentyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclopentane-1-carboxylate

ethyl (1R,3S,4R)-3-(1-acetamido-2-propylpentyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclopentane-1-carboxylate (PubChem CID 163716199) has the molecular formula C29H52N4O7 and a molecular weight of 568.76 g/mol. Its IUPAC name is ethyl (1R,3S,4R)-3-(1-acetamido-2-propylpentyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,3S,4R)-3-(1-acetamido-2-propylpentyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclopentane-1-carboxylate
• PubChem CID: 163716199
• Molecular Formula: C29H52N4O7
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.38
• IUPAC Name: ethyl (1R,3S,4R)-3-(1-acetamido-2-propylpentyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclopentane-1-carboxylate
• SMILES: CCCC(CCC)C(NC(C)=O)[C@@H]1C[C@@H](C(=O)OCC)C[C@H]1N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H52N4O7/c1-11-14-19(15-12-2)23(30-18(4)34)21-16-20(24(35)38-13-3)17-22(21)31-25(32-26(36)39-28(5,6)7)33-27(37)40-29(8,9)10/h19-23H,11-17H2,1-10H3,(H,30,34)(H2,31,32,33,36,37)/t20-,21-,22-,23?/m1/s1
• InChIKey: KNOFJJRFMWTDLY-YRNFEDNZSA-N
• XLogP: 5.07
• TPSA: 144.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,4R)-3-(1-acetamido-2-propylpentyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclopentane-1-carboxylate?

The IUPAC name of ethyl (1R,3S,4R)-3-(1-acetamido-2-propylpentyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclopentane-1-carboxylate (CID 163716199) is ethyl (1R,3S,4R)-3-(1-acetamido-2-propylpentyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclopentane-1-carboxylate.

What is the SMILES notation for ethyl (1R,3S,4R)-3-(1-acetamido-2-propylpentyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclopentane-1-carboxylate?

The canonical SMILES for ethyl (1R,3S,4R)-3-(1-acetamido-2-propylpentyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclopentane-1-carboxylate is CCCC(CCC)C(NC(C)=O)[C@@H]1C[C@@H](C(=O)OCC)C[C@H]1N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl (1R,3S,4R)-3-(1-acetamido-2-propylpentyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclopentane-1-carboxylate?

The InChIKey is KNOFJJRFMWTDLY-YRNFEDNZSA-N. The full InChI is InChI=1S/C29H52N4O7/c1-11-14-19(15-12-2)23(30-18(4)34)21-16-20(24(35)38-13-3)17-22(21)31-25(32-26(36)39-28(5,6)7)33-27(37)40-29(8,9)10/h19-23H,11-17H2,1-10H3,(H,30,34)(H2,31,32,33,36,37)/t20-,21-,22-,23?/m1/s1.

What are the key properties of ethyl (1R,3S,4R)-3-(1-acetamido-2-propylpentyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclopentane-1-carboxylate?

ethyl (1R,3S,4R)-3-(1-acetamido-2-propylpentyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclopentane-1-carboxylate has a molecular weight of 568.76 g/mol, XLogP of 5.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,3S,4R)-3-(1-acetamido-2-propylpentyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 163716199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).