(2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide

C52H65N7O16 — CID 174026288

About (2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide

(2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 174026288) has the molecular formula C52H65N7O16 and a molecular weight of 1044.12 g/mol. Its IUPAC name is (2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 174026288
• Molecular Formula: C52H65N7O16
• Molecular Weight: 1044.12 g/mol
• Exact Mass: 1043.45
• IUPAC Name: (2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: COc1ccc(-c2ccc(-c3ccc(C(=O)NC(NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](N)[C@@H](C)O)[C@H](O)[C@@H](O)c4ccc(O)cc4)[C@@H](C)O)[C@H](O)OC)cc3)cc2)cc1
• InChI: InChI=1S/C52H65N7O16/c1-25-23-59(41(42(25)64)49(70)57-45(52(73)75-5)56-46(67)33-12-10-30(11-13-33)28-6-8-29(9-7-28)31-16-20-36(74-4)21-17-31)51(72)39(27(3)61)54-48(69)40(44(66)43(65)32-14-18-34(62)19-15-32)55-47(68)37-22-35(63)24-58(37)50(71)38(53)26(2)60/h6-21,25-27,35,37-45,52,60-66,73H,22-24,53H2,1-5H3,(H,54,69)(H,55,68)(H,56,67)(H,57,70)/t25-,26+,27+,35+,37-,38-,39-,40-,41-,42-,43-,44-,45?,52+/m0/s1
• InChIKey: IKHCCDQPWDSKDB-YKCVGNDESA-N
• XLogP: -1.81
• TPSA: 363.34 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.12
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide (CID 174026288) is (2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide is COc1ccc(-c2ccc(-c3ccc(C(=O)NC(NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](N)[C@@H](C)O)[C@H](O)[C@@H](O)c4ccc(O)cc4)[C@@H](C)O)[C@H](O)OC)cc3)cc2)cc1.

What is the InChIKey of (2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide?

The InChIKey is IKHCCDQPWDSKDB-YKCVGNDESA-N. The full InChI is InChI=1S/C52H65N7O16/c1-25-23-59(41(42(25)64)49(70)57-45(52(73)75-5)56-46(67)33-12-10-30(11-13-33)28-6-8-29(9-7-28)31-16-20-36(74-4)21-17-31)51(72)39(27(3)61)54-48(69)40(44(66)43(65)32-14-18-34(62)19-15-32)55-47(68)37-22-35(63)24-58(37)50(71)38(53)26(2)60/h6-21,25-27,35,37-45,52,60-66,73H,22-24,53H2,1-5H3,(H,54,69)(H,55,68)(H,56,67)(H,57,70)/t25-,26+,27+,35+,37-,38-,39-,40-,41-,42-,43-,44-,45?,52+/m0/s1.

What are the key properties of (2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide?

(2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 1044.12 g/mol, XLogP of -1.81, 20 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 174026288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).