(2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide

C44H59N7O17 — CID 90686573

About (2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide

(2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide (PubChem CID 90686573) has the molecular formula C44H59N7O17 and a molecular weight of 957.99 g/mol. Its IUPAC name is (2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 90686573
• Molecular Formula: C44H59N7O17
• Molecular Weight: 957.99 g/mol
• Exact Mass: 957.40
• IUPAC Name: (2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide
• SMILES: CC#COc1ccc(C(=O)N[C@@H](C[C@@H](O)CO)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C[C@H](C)[C@H](O)[C@H]2C(N)=O)C(C)O)[C@H](O)[C@@H](O)c2ccc(O)cc2)C(C)O)cc1
• InChI: InChI=1S/C44H59N7O17/c1-5-14-68-28-12-8-24(9-13-28)39(62)46-29(15-27(57)19-52)40(63)47-31(21(3)53)43(66)50-18-26(56)16-30(50)41(64)49-33(37(60)36(59)23-6-10-25(55)11-7-23)42(65)48-32(22(4)54)44(67)51-17-20(2)35(58)34(51)38(45)61/h6-13,20-22,26-27,29-37,52-60H,15-19H2,1-4H3,(H2,45,61)(H,46,62)(H,47,63)(H,48,65)(H,49,64)/t20-,21?,22?,26+,27+,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
• InChIKey: NNHBCOWMLGOBOF-QQJZZGINSA-N
• XLogP: -5.44
• TPSA: 391.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.99
LogP ≤ 5	-5.44
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide (CID 90686573) is (2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide is CC#COc1ccc(C(=O)N[C@@H](C[C@@H](O)CO)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C[C@H](C)[C@H](O)[C@H]2C(N)=O)C(C)O)[C@H](O)[C@@H](O)c2ccc(O)cc2)C(C)O)cc1.

What is the InChIKey of (2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide?

The InChIKey is NNHBCOWMLGOBOF-QQJZZGINSA-N. The full InChI is InChI=1S/C44H59N7O17/c1-5-14-68-28-12-8-24(9-13-28)39(62)46-29(15-27(57)19-52)40(63)47-31(21(3)53)43(66)50-18-26(56)16-30(50)41(64)49-33(37(60)36(59)23-6-10-25(55)11-7-23)42(65)48-32(22(4)54)44(67)51-17-20(2)35(58)34(51)38(45)61/h6-13,20-22,26-27,29-37,52-60H,15-19H2,1-4H3,(H2,45,61)(H,46,62)(H,47,63)(H,48,65)(H,49,64)/t20-,21?,22?,26+,27+,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1.

What are the key properties of (2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide?

(2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide has a molecular weight of 957.99 g/mol, XLogP of -5.44, 20 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 90686573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).