methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate

C25H42N4O8 — CID 66863152

About methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate

methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate (PubChem CID 66863152) has the molecular formula C25H42N4O8 and a molecular weight of 526.63 g/mol. Its IUPAC name is methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate
• PubChem CID: 66863152
• Molecular Formula: C25H42N4O8
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.30
• IUPAC Name: methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate
• SMILES: CCCO[C@@H]1C=C(C(=O)OC)C[C@H](/N=C(\NC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C)[C@H]1NC(C)=O
• InChI: InChI=1S/C25H42N4O8/c1-11-12-35-18-14-16(20(31)34-10)13-17(19(18)26-15(2)30)27-21(28-22(32)36-24(3,4)5)29(9)23(33)37-25(6,7)8/h14,17-19H,11-13H2,1-10H3,(H,26,30)(H,27,28,32)/t17-,18+,19+/m0/s1
• InChIKey: WPAVLMDCRGDIGU-IPMKNSEASA-N
• XLogP: 2.91
• TPSA: 144.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate?

The IUPAC name of methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate (CID 66863152) is methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate.

What is the SMILES notation for methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate?

The canonical SMILES for methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate is CCCO[C@@H]1C=C(C(=O)OC)C[C@H](/N=C(\NC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C)[C@H]1NC(C)=O.

What is the InChIKey of methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate?

The InChIKey is WPAVLMDCRGDIGU-IPMKNSEASA-N. The full InChI is InChI=1S/C25H42N4O8/c1-11-12-35-18-14-16(20(31)34-10)13-17(19(18)26-15(2)30)27-21(28-22(32)36-24(3,4)5)29(9)23(33)37-25(6,7)8/h14,17-19H,11-13H2,1-10H3,(H,26,30)(H,27,28,32)/t17-,18+,19+/m0/s1.

What are the key properties of methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate?

methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate has a molecular weight of 526.63 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate is sourced from PubChem (CID 66863152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).