(3R)-3-[(2R,3R,4R,5S)-2-(1,1-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-4-[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[(2R)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl]oxy-4-oxobutanoic acid

C54H78N6O18 — CID 87280342

About (3R)-3-[(2R,3R,4R,5S)-2-(1,1-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-4-[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[(2R)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl]oxy-4-oxobutanoic acid

(3R)-3-[(2R,3R,4R,5S)-2-(1,1-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-4-[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[(2R)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 87280342) has the molecular formula C54H78N6O18 and a molecular weight of 1099.24 g/mol. Its IUPAC name is (3R)-3-[(2R,3R,4R,5S)-2-(1,1-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-4-[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[(2R)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[(2R,3R,4R,5S)-2-(1,1-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-4-[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[(2R)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 87280342
• Molecular Formula: C54H78N6O18
• Molecular Weight: 1099.24 g/mol
• Exact Mass: 1098.54
• IUPAC Name: (3R)-3-[(2R,3R,4R,5S)-2-(1,1-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-4-[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[(2R)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl]oxy-4-oxobutanoic acid
• SMILES: COCCOCCOCCOC(=O)N[C@@H](C(=O)NC(Cc1ccccc1)C(CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)OC(=O)[C@H](CC(=O)O)[C@@H]1[C@@H](O)[C@@H](O)O[C@H]1C(C)(O)O)C(C)(C)C
• InChI: InChI=1S/C54H78N6O18/c1-52(2,3)43(58-51(69)76-28-27-75-26-25-74-24-23-72-8)46(64)56-38(29-33-15-11-10-12-16-33)39(77-48(66)36(30-40(61)62)41-42(63)49(67)78-45(41)54(7,70)71)32-60(59-47(65)44(53(4,5)6)57-50(68)73-9)31-34-18-20-35(21-19-34)37-17-13-14-22-55-37/h10-22,36,38-39,41-45,49,63,67,70-71H,23-32H2,1-9H3,(H,56,64)(H,57,68)(H,58,69)(H,59,65)(H,61,62)/t36-,38?,39?,41-,42-,43+,44?,45-,49+/m1/s1
• InChIKey: MCKCTHVHQWGDKN-ALKYNPIQSA-N
• XLogP: 2.30
• TPSA: 332.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.24
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2R,3R,4R,5S)-2-(1,1-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-4-[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[(2R)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of (3R)-3-[(2R,3R,4R,5S)-2-(1,1-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-4-[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[(2R)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl]oxy-4-oxobutanoic acid (CID 87280342) is (3R)-3-[(2R,3R,4R,5S)-2-(1,1-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-4-[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[(2R)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-[(2R,3R,4R,5S)-2-(1,1-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-4-[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[(2R)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-[(2R,3R,4R,5S)-2-(1,1-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-4-[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[(2R)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl]oxy-4-oxobutanoic acid is COCCOCCOCCOC(=O)N[C@@H](C(=O)NC(Cc1ccccc1)C(CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)OC(=O)[C@H](CC(=O)O)[C@@H]1[C@@H](O)[C@@H](O)O[C@H]1C(C)(O)O)C(C)(C)C.

What is the InChIKey of (3R)-3-[(2R,3R,4R,5S)-2-(1,1-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-4-[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[(2R)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl]oxy-4-oxobutanoic acid?

The InChIKey is MCKCTHVHQWGDKN-ALKYNPIQSA-N. The full InChI is InChI=1S/C54H78N6O18/c1-52(2,3)43(58-51(69)76-28-27-75-26-25-74-24-23-72-8)46(64)56-38(29-33-15-11-10-12-16-33)39(77-48(66)36(30-40(61)62)41-42(63)49(67)78-45(41)54(7,70)71)32-60(59-47(65)44(53(4,5)6)57-50(68)73-9)31-34-18-20-35(21-19-34)37-17-13-14-22-55-37/h10-22,36,38-39,41-45,49,63,67,70-71H,23-32H2,1-9H3,(H,56,64)(H,57,68)(H,58,69)(H,59,65)(H,61,62)/t36-,38?,39?,41-,42-,43+,44?,45-,49+/m1/s1.

What are the key properties of (3R)-3-[(2R,3R,4R,5S)-2-(1,1-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-4-[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[(2R)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl]oxy-4-oxobutanoic acid?

(3R)-3-[(2R,3R,4R,5S)-2-(1,1-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-4-[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[(2R)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 1099.24 g/mol, XLogP of 2.30, 29 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(2R,3R,4R,5S)-2-(1,1-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-4-[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[(2R)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 87280342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).