N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide

C44H53N3O7 — CID 118248995

About N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide

N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide (PubChem CID 118248995) has the molecular formula C44H53N3O7 and a molecular weight of 735.92 g/mol. Its IUPAC name is N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide.

Molecular Properties

• Compound Name: N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide
• PubChem CID: 118248995
• Molecular Formula: C44H53N3O7
• Molecular Weight: 735.92 g/mol
• Exact Mass: 735.39
• IUPAC Name: N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide
• SMILES: C#CCCCC(=O)NCCCC[C@H](NC(=O)CCCC#C)C(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C44H53N3O7/c1-5-7-10-19-41(49)45-29-15-14-18-40(46-42(50)20-11-8-6-2)43(51)47-31-37(48)30-36(47)32-54-44(33-16-12-9-13-17-33,34-21-25-38(52-3)26-22-34)35-23-27-39(53-4)28-24-35/h1-2,9,12-13,16-17,21-28,36-37,40,48H,7-8,10-11,14-15,18-20,29-32H2,3-4H3,(H,45,49)(H,46,50)/t36-,37+,40-/m0/s1
• InChIKey: GJVVHHULIUUUFW-AFYOCNOBSA-N
• XLogP: 5.35
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.92
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide?

The IUPAC name of N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide (CID 118248995) is N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide.

What is the SMILES notation for N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide?

The canonical SMILES for N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide is C#CCCCC(=O)NCCCC[C@H](NC(=O)CCCC#C)C(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

What is the InChIKey of N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide?

The InChIKey is GJVVHHULIUUUFW-AFYOCNOBSA-N. The full InChI is InChI=1S/C44H53N3O7/c1-5-7-10-19-41(49)45-29-15-14-18-40(46-42(50)20-11-8-6-2)43(51)47-31-37(48)30-36(47)32-54-44(33-16-12-9-13-17-33,34-21-25-38(52-3)26-22-34)35-23-27-39(53-4)28-24-35/h1-2,9,12-13,16-17,21-28,36-37,40,48H,7-8,10-11,14-15,18-20,29-32H2,3-4H3,(H,45,49)(H,46,50)/t36-,37+,40-/m0/s1.

What are the key properties of N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide?

N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide has a molecular weight of 735.92 g/mol, XLogP of 5.35, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide is sourced from PubChem (CID 118248995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).