[[(3R,4R)-4-[[[5-[3-ethoxy-4-[[(2S)-4-oxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(methylideneamino)benzoate

C53H61N5O11 — CID 145228043

About [[(3R,4R)-4-[[[5-[3-ethoxy-4-[[(2S)-4-oxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(methylideneamino)benzoate

[[(3R,4R)-4-[[[5-[3-ethoxy-4-[[(2S)-4-oxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(methylideneamino)benzoate (PubChem CID 145228043) has the molecular formula C53H61N5O11 and a molecular weight of 944.09 g/mol. Its IUPAC name is [[(3R,4R)-4-[[[5-[3-ethoxy-4-[[(2S)-4-oxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(methylideneamino)benzoate.

Molecular Properties

• Compound Name: [[(3R,4R)-4-[[[5-[3-ethoxy-4-[[(2S)-4-oxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(methylideneamino)benzoate
• PubChem CID: 145228043
• Molecular Formula: C53H61N5O11
• Molecular Weight: 944.09 g/mol
• Exact Mass: 943.44
• IUPAC Name: [[(3R,4R)-4-[[[5-[3-ethoxy-4-[[(2S)-4-oxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(methylideneamino)benzoate
• SMILES: C=Nc1ccc(C(=O)ON(C=O)[C@H](CC)[C@@H](CCCCC)C(=O)NCNC(=O)c2ccc(-c3ccc(C(=O)N[C@H](COCc4ccccc4)CC(=O)OCc4ccccc4)c(OCC)c3)o2)c(C)c1
• InChI: InChI=1S/C53H61N5O11/c1-6-9-12-21-43(45(7-2)58(35-59)69-53(64)42-25-23-40(54-5)28-36(42)4)50(61)55-34-56-52(63)47-27-26-46(68-47)39-22-24-44(48(29-39)66-8-3)51(62)57-41(33-65-31-37-17-13-10-14-18-37)30-49(60)67-32-38-19-15-11-16-20-38/h10-11,13-20,22-29,35,41,43,45H,5-9,12,21,30-34H2,1-4H3,(H,55,61)(H,56,63)(H,57,62)/t41-,43+,45+/m0/s1
• InChIKey: UHQDFTYVTSBRAJ-UQHBUFRVSA-N
• XLogP: 8.44
• TPSA: 204.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.09
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(3R,4R)-4-[[[5-[3-ethoxy-4-[[(2S)-4-oxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(methylideneamino)benzoate?

The IUPAC name of [[(3R,4R)-4-[[[5-[3-ethoxy-4-[[(2S)-4-oxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(methylideneamino)benzoate (CID 145228043) is [[(3R,4R)-4-[[[5-[3-ethoxy-4-[[(2S)-4-oxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(methylideneamino)benzoate.

What is the SMILES notation for [[(3R,4R)-4-[[[5-[3-ethoxy-4-[[(2S)-4-oxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(methylideneamino)benzoate?

The canonical SMILES for [[(3R,4R)-4-[[[5-[3-ethoxy-4-[[(2S)-4-oxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(methylideneamino)benzoate is C=Nc1ccc(C(=O)ON(C=O)[C@H](CC)[C@@H](CCCCC)C(=O)NCNC(=O)c2ccc(-c3ccc(C(=O)N[C@H](COCc4ccccc4)CC(=O)OCc4ccccc4)c(OCC)c3)o2)c(C)c1.

What is the InChIKey of [[(3R,4R)-4-[[[5-[3-ethoxy-4-[[(2S)-4-oxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(methylideneamino)benzoate?

The InChIKey is UHQDFTYVTSBRAJ-UQHBUFRVSA-N. The full InChI is InChI=1S/C53H61N5O11/c1-6-9-12-21-43(45(7-2)58(35-59)69-53(64)42-25-23-40(54-5)28-36(42)4)50(61)55-34-56-52(63)47-27-26-46(68-47)39-22-24-44(48(29-39)66-8-3)51(62)57-41(33-65-31-37-17-13-10-14-18-37)30-49(60)67-32-38-19-15-11-16-20-38/h10-11,13-20,22-29,35,41,43,45H,5-9,12,21,30-34H2,1-4H3,(H,55,61)(H,56,63)(H,57,62)/t41-,43+,45+/m0/s1.

What are the key properties of [[(3R,4R)-4-[[[5-[3-ethoxy-4-[[(2S)-4-oxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(methylideneamino)benzoate?

[[(3R,4R)-4-[[[5-[3-ethoxy-4-[[(2S)-4-oxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(methylideneamino)benzoate has a molecular weight of 944.09 g/mol, XLogP of 8.44, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,4R)-4-[[[5-[3-ethoxy-4-[[(2S)-4-oxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(methylideneamino)benzoate is sourced from PubChem (CID 145228043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).