(2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide

C59H72F3N7O15 — CID 170183920

About (2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 170183920) has the molecular formula C59H72F3N7O15 and a molecular weight of 1176.25 g/mol. Its IUPAC name is (2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 170183920
• Molecular Formula: C59H72F3N7O15
• Molecular Weight: 1176.25 g/mol
• Exact Mass: 1175.50
• IUPAC Name: (2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: C#C[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)C(NC(=O)C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(N)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O)NC(=O)c1ccc(-c2ccc(-c3ccc(OCCCCC(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C59H72F3N7O15/c1-5-40(64-52(77)39-14-12-36(13-15-39)34-8-10-35(11-9-34)37-18-22-43(23-19-37)84-25-7-6-24-59(60,61)62)27-46(74)55(80)67-54(79)44-26-31(2)29-68(44)58(83)48(33(4)71)65-56(81)49(51(76)50(75)38-16-20-41(72)21-17-38)66-53(78)45-28-42(73)30-69(45)57(82)47(63)32(3)70/h1,8-23,31-33,40,42,44-51,55,70-76,80H,6-7,24-30,63H2,2-4H3,(H,64,77)(H,65,81)(H,66,78)(H,67,79)/t31-,32-,33-,40-,42-,44+,45+,46-,47?,48?,49?,50+,51+,55-/m1/s1
• InChIKey: RZYGVIMUPJRUDS-XFIPZKJZSA-N
• XLogP: 1.11
• TPSA: 354.11 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.25
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide (CID 170183920) is (2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide is C#C[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)C(NC(=O)C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(N)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O)NC(=O)c1ccc(-c2ccc(-c3ccc(OCCCCC(F)(F)F)cc3)cc2)cc1.

What is the InChIKey of (2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide?

The InChIKey is RZYGVIMUPJRUDS-XFIPZKJZSA-N. The full InChI is InChI=1S/C59H72F3N7O15/c1-5-40(64-52(77)39-14-12-36(13-15-39)34-8-10-35(11-9-34)37-18-22-43(23-19-37)84-25-7-6-24-59(60,61)62)27-46(74)55(80)67-54(79)44-26-31(2)29-68(44)58(83)48(33(4)71)65-56(81)49(51(76)50(75)38-16-20-41(72)21-17-38)66-53(78)45-28-42(73)30-69(45)57(82)47(63)32(3)70/h1,8-23,31-33,40,42,44-51,55,70-76,80H,6-7,24-30,63H2,2-4H3,(H,64,77)(H,65,81)(H,66,78)(H,67,79)/t31-,32-,33-,40-,42-,44+,45+,46-,47?,48?,49?,50+,51+,55-/m1/s1.

What are the key properties of (2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide?

(2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 1176.25 g/mol, XLogP of 1.11, 25 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 170183920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).