(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C54H93BrN6O14 — CID 134548832

About (2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 134548832) has the molecular formula C54H93BrN6O14 and a molecular weight of 1130.27 g/mol. Its IUPAC name is (2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 134548832
• Molecular Formula: C54H93BrN6O14
• Molecular Weight: 1130.27 g/mol
• Exact Mass: 1128.59
• IUPAC Name: (2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCC1C=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CBr)C(C)C
• InChI: InChI=1S/C54H93BrN6O14/c1-11-40(4)49(44(68-9)37-47(64)61-24-16-19-43(61)50(69-10)41(5)51(65)57-22-20-42-17-14-12-13-15-18-42)60(8)52(66)48(39(2)3)58-53(67)54(6,7)59-45(62)21-25-70-27-29-72-31-33-74-35-36-75-34-32-73-30-28-71-26-23-56-46(63)38-55/h12-15,17-18,39-44,48-50H,11,16,19-38H2,1-10H3,(H,56,63)(H,57,65)(H,58,67)(H,59,62)/t40-,41+,43-,44+,48-,49-,50+/m0/s1
• InChIKey: NTLUPKLCXZNOOV-YPSQVTIDSA-N
• XLogP: 3.75
• TPSA: 230.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 41
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1130.27
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 134548832) is (2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCC1C=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CBr)C(C)C.

What is the InChIKey of (2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is NTLUPKLCXZNOOV-YPSQVTIDSA-N. The full InChI is InChI=1S/C54H93BrN6O14/c1-11-40(4)49(44(68-9)37-47(64)61-24-16-19-43(61)50(69-10)41(5)51(65)57-22-20-42-17-14-12-13-15-18-42)60(8)52(66)48(39(2)3)58-53(67)54(6,7)59-45(62)21-25-70-27-29-72-31-33-74-35-36-75-34-32-73-30-28-71-26-23-56-46(63)38-55/h12-15,17-18,39-44,48-50H,11,16,19-38H2,1-10H3,(H,56,63)(H,57,65)(H,58,67)(H,59,62)/t40-,41+,43-,44+,48-,49-,50+/m0/s1.

What are the key properties of (2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 1130.27 g/mol, XLogP of 3.75, 41 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 134548832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).