(3S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-[3-(2-tert-butylsulfonyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid

C64H101N11O22S — CID 177024866

About (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-[3-(2-tert-butylsulfonyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid

(3S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-[3-(2-tert-butylsulfonyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid (PubChem CID 177024866) has the molecular formula C64H101N11O22S and a molecular weight of 1408.63 g/mol. Its IUPAC name is (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-[3-(2-tert-butylsulfonyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-[3-(2-tert-butylsulfonyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid
• PubChem CID: 177024866
• Molecular Formula: C64H101N11O22S
• Molecular Weight: 1408.63 g/mol
• Exact Mass: 1407.68
• IUPAC Name: (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-[3-(2-tert-butylsulfonyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid
• SMILES: CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCN1CCc2nc(S(=O)(=O)C(C)(C)C)ncc2C1=O)C(=O)NCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCO[C@@H](CC(=O)O)C1CC1
• InChI: InChI=1S/C64H101N11O22S/c1-5-89-25-26-91-29-30-93-33-34-95-37-38-96-36-35-94-32-31-92-28-27-90-24-19-54(77)65-20-10-9-13-50(72-55(78)18-23-75-22-17-49-48(62(75)86)41-70-63(74-49)98(87,88)64(2,3)4)60(84)66-21-16-53(76)67-42-56(79)68-44-58(81)73-51(39-46-11-7-6-8-12-46)61(85)69-43-57(80)71-45-97-52(40-59(82)83)47-14-15-47/h6-8,11-12,41,47,50-52H,5,9-10,13-40,42-45H2,1-4H3,(H,65,77)(H,66,84)(H,67,76)(H,68,79)(H,69,85)(H,71,80)(H,72,78)(H,73,81)(H,82,83)/t50-,51-,52-/m0/s1
• InChIKey: AUZKZEQUUUTFOY-VPMCDZTMSA-N
• XLogP: -1.32
• TPSA: 433.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 55
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.63
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-[3-(2-tert-butylsulfonyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid?

The IUPAC name of (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-[3-(2-tert-butylsulfonyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid (CID 177024866) is (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-[3-(2-tert-butylsulfonyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid.

What is the SMILES notation for (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-[3-(2-tert-butylsulfonyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid?

The canonical SMILES for (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-[3-(2-tert-butylsulfonyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid is CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCN1CCc2nc(S(=O)(=O)C(C)(C)C)ncc2C1=O)C(=O)NCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCO[C@@H](CC(=O)O)C1CC1.

What is the InChIKey of (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-[3-(2-tert-butylsulfonyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid?

The InChIKey is AUZKZEQUUUTFOY-VPMCDZTMSA-N. The full InChI is InChI=1S/C64H101N11O22S/c1-5-89-25-26-91-29-30-93-33-34-95-37-38-96-36-35-94-32-31-92-28-27-90-24-19-54(77)65-20-10-9-13-50(72-55(78)18-23-75-22-17-49-48(62(75)86)41-70-63(74-49)98(87,88)64(2,3)4)60(84)66-21-16-53(76)67-42-56(79)68-44-58(81)73-51(39-46-11-7-6-8-12-46)61(85)69-43-57(80)71-45-97-52(40-59(82)83)47-14-15-47/h6-8,11-12,41,47,50-52H,5,9-10,13-40,42-45H2,1-4H3,(H,65,77)(H,66,84)(H,67,76)(H,68,79)(H,69,85)(H,71,80)(H,72,78)(H,73,81)(H,82,83)/t50-,51-,52-/m0/s1.

What are the key properties of (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-[3-(2-tert-butylsulfonyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid?

(3S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-[3-(2-tert-butylsulfonyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid has a molecular weight of 1408.63 g/mol, XLogP of -1.32, 55 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-[3-(2-tert-butylsulfonyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 177024866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).