(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

C56H87BrN10O11 — CID 171352144

About (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 171352144) has the molecular formula C56H87BrN10O11 and a molecular weight of 1156.27 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 171352144
• Molecular Formula: C56H87BrN10O11
• Molecular Weight: 1156.27 g/mol
• Exact Mass: 1154.57
• IUPAC Name: (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CO/N=C(\C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)[C@@H](C)O)C(=O)NCC(N)=O
• InChI: InChI=1S/C56H87BrN10O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25-49(71)60-33-20-18-22-44(53(74)61-36-48(59)70)63-54(75)46-24-21-34-67(46)56(77)45(23-17-19-32-58)64-55(76)51(39(3)68)65-50(72)37-78-66-38(2)40-26-29-42(30-27-40)62-52(73)43-35-41(57)28-31-47(43)69/h26-31,35,39,44-46,51,68-69H,4-25,32-34,36-37,58H2,1-3H3,(H2,59,70)(H,60,71)(H,61,74)(H,62,73)(H,63,75)(H,64,76)(H,65,72)/b66-38+/t39-,44+,45+,46+,51+/m1/s1
• InChIKey: NLFCJBKJCJDWOH-HMJSUNPESA-N
• XLogP: 5.47
• TPSA: 326.07 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1156.27
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (CID 171352144) is (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CO/N=C(\C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)[C@@H](C)O)C(=O)NCC(N)=O.

What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is NLFCJBKJCJDWOH-HMJSUNPESA-N. The full InChI is InChI=1S/C56H87BrN10O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25-49(71)60-33-20-18-22-44(53(74)61-36-48(59)70)63-54(75)46-24-21-34-67(46)56(77)45(23-17-19-32-58)64-55(76)51(39(3)68)65-50(72)37-78-66-38(2)40-26-29-42(30-27-40)62-52(73)43-35-41(57)28-31-47(43)69/h26-31,35,39,44-46,51,68-69H,4-25,32-34,36-37,58H2,1-3H3,(H2,59,70)(H,60,71)(H,61,74)(H,62,73)(H,63,75)(H,64,76)(H,65,72)/b66-38+/t39-,44+,45+,46+,51+/m1/s1.

What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1156.27 g/mol, XLogP of 5.47, 39 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171352144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).