(2R,4R,5R)-N-[(2S,3S)-1-[(2S,4R)-2-[[(2S,3S,4S)-1-[[(2S,3S)-1-[(2R,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydroxy-1-[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]pyrrolidine-2-carboxamide

C58H73N7O17 — CID 169433634

About (2R,4R,5R)-N-[(2S,3S)-1-[(2S,4R)-2-[[(2S,3S,4S)-1-[[(2S,3S)-1-[(2R,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydroxy-1-[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]pyrrolidine-2-carboxamide

(2R,4R,5R)-N-[(2S,3S)-1-[(2S,4R)-2-[[(2S,3S,4S)-1-[[(2S,3S)-1-[(2R,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydroxy-1-[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 169433634) has the molecular formula C58H73N7O17 and a molecular weight of 1140.25 g/mol. Its IUPAC name is (2R,4R,5R)-N-[(2S,3S)-1-[(2S,4R)-2-[[(2S,3S,4S)-1-[[(2S,3S)-1-[(2R,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydroxy-1-[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,5R)-N-[(2S,3S)-1-[(2S,4R)-2-[[(2S,3S,4S)-1-[[(2S,3S)-1-[(2R,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydroxy-1-[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 169433634
• Molecular Formula: C58H73N7O17
• Molecular Weight: 1140.25 g/mol
• Exact Mass: 1139.51
• IUPAC Name: (2R,4R,5R)-N-[(2S,3S)-1-[(2S,4R)-2-[[(2S,3S,4S)-1-[[(2S,3S)-1-[(2R,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydroxy-1-[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]pyrrolidine-2-carboxamide
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N4[C@@H](C(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)N5C[C@H](C)[C@H](O)[C@@H]5C(N)=O)[C@H](C)O)[C@H](O)[C@@H](O)c5ccc(O)cc5)[C@H](C)O)C[C@@H](O)[C@H]4O)cc3)cc2)cc1
• InChI: InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)55(78)65-42(26-43(70)56(65)79)53(76)60-44(30(3)66)57(80)63-28-39(69)25-41(63)52(75)62-46(50(73)49(72)36-16-20-38(68)21-17-36)54(77)61-45(31(4)67)58(81)64-27-29(2)48(71)47(64)51(59)74/h8-23,29-31,39,41-50,56,66-73,79H,5-7,24-28H2,1-4H3,(H2,59,74)(H,60,76)(H,61,77)(H,62,75)/t29-,30-,31-,39+,41-,42+,43+,44-,45-,46-,47+,48-,49-,50-,56+/m0/s1
• InChIKey: KUAXACVFDULLPD-SMPXQBAISA-N
• XLogP: -0.85
• TPSA: 382.62 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.25
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-N-[(2S,3S)-1-[(2S,4R)-2-[[(2S,3S,4S)-1-[[(2S,3S)-1-[(2R,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydroxy-1-[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R,5R)-N-[(2S,3S)-1-[(2S,4R)-2-[[(2S,3S,4S)-1-[[(2S,3S)-1-[(2R,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydroxy-1-[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]pyrrolidine-2-carboxamide (CID 169433634) is (2R,4R,5R)-N-[(2S,3S)-1-[(2S,4R)-2-[[(2S,3S,4S)-1-[[(2S,3S)-1-[(2R,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydroxy-1-[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R,5R)-N-[(2S,3S)-1-[(2S,4R)-2-[[(2S,3S,4S)-1-[[(2S,3S)-1-[(2R,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydroxy-1-[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R,5R)-N-[(2S,3S)-1-[(2S,4R)-2-[[(2S,3S,4S)-1-[[(2S,3S)-1-[(2R,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydroxy-1-[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]pyrrolidine-2-carboxamide is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N4[C@@H](C(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)N5C[C@H](C)[C@H](O)[C@@H]5C(N)=O)[C@H](C)O)[C@H](O)[C@@H](O)c5ccc(O)cc5)[C@H](C)O)C[C@@H](O)[C@H]4O)cc3)cc2)cc1.

What is the InChIKey of (2R,4R,5R)-N-[(2S,3S)-1-[(2S,4R)-2-[[(2S,3S,4S)-1-[[(2S,3S)-1-[(2R,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydroxy-1-[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]pyrrolidine-2-carboxamide?

The InChIKey is KUAXACVFDULLPD-SMPXQBAISA-N. The full InChI is InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)55(78)65-42(26-43(70)56(65)79)53(76)60-44(30(3)66)57(80)63-28-39(69)25-41(63)52(75)62-46(50(73)49(72)36-16-20-38(68)21-17-36)54(77)61-45(31(4)67)58(81)64-27-29(2)48(71)47(64)51(59)74/h8-23,29-31,39,41-50,56,66-73,79H,5-7,24-28H2,1-4H3,(H2,59,74)(H,60,76)(H,61,77)(H,62,75)/t29-,30-,31-,39+,41-,42+,43+,44-,45-,46-,47+,48-,49-,50-,56+/m0/s1.

What are the key properties of (2R,4R,5R)-N-[(2S,3S)-1-[(2S,4R)-2-[[(2S,3S,4S)-1-[[(2S,3S)-1-[(2R,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydroxy-1-[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]pyrrolidine-2-carboxamide?

(2R,4R,5R)-N-[(2S,3S)-1-[(2S,4R)-2-[[(2S,3S,4S)-1-[[(2S,3S)-1-[(2R,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydroxy-1-[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 1140.25 g/mol, XLogP of -0.85, 22 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-N-[(2S,3S)-1-[(2S,4R)-2-[[(2S,3S,4S)-1-[[(2S,3S)-1-[(2R,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydroxy-1-[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169433634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).