(2R)-2-benzyl-N-[(2S)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(3,3-difluoropiperidin-1-yl)ethyl]-N'-methylbutanediamide

C38H58F2N4O5 — CID 146894779

About (2R)-2-benzyl-N-[(2S)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(3,3-difluoropiperidin-1-yl)ethyl]-N'-methylbutanediamide

(2R)-2-benzyl-N-[(2S)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(3,3-difluoropiperidin-1-yl)ethyl]-N'-methylbutanediamide (PubChem CID 146894779) has the molecular formula C38H58F2N4O5 and a molecular weight of 688.90 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(3,3-difluoropiperidin-1-yl)ethyl]-N'-methylbutanediamide.

Molecular Properties

• Compound Name: (2R)-2-benzyl-N-[(2S)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(3,3-difluoropiperidin-1-yl)ethyl]-N'-methylbutanediamide
• PubChem CID: 146894779
• Molecular Formula: C38H58F2N4O5
• Molecular Weight: 688.90 g/mol
• Exact Mass: 688.44
• IUPAC Name: (2R)-2-benzyl-N-[(2S)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(3,3-difluoropiperidin-1-yl)ethyl]-N'-methylbutanediamide
• SMILES: C#CC[C@H](NC(=O)[C@@H](CC(=O)N(C)CCN1CCCC(F)(F)C1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(O)[C@@H](O)CC(C)C
• InChI: InChI=1S/C38H58F2N4O5/c1-5-13-31(37(49)42-32(24-29-16-10-7-11-17-29)35(47)33(45)22-27(2)3)41-36(48)30(23-28-14-8-6-9-15-28)25-34(46)43(4)20-21-44-19-12-18-38(39,40)26-44/h1,6,8-9,14-15,27,29-33,35,45,47H,7,10-13,16-26H2,2-4H3,(H,41,48)(H,42,49)/t30-,31+,32+,33+,35?/m1/s1
• InChIKey: TWKQNWXOMLETRP-GXLVLUQPSA-N
• XLogP: 4.16
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.90
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(3,3-difluoropiperidin-1-yl)ethyl]-N'-methylbutanediamide?

The IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(3,3-difluoropiperidin-1-yl)ethyl]-N'-methylbutanediamide (CID 146894779) is (2R)-2-benzyl-N-[(2S)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(3,3-difluoropiperidin-1-yl)ethyl]-N'-methylbutanediamide.

What is the SMILES notation for (2R)-2-benzyl-N-[(2S)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(3,3-difluoropiperidin-1-yl)ethyl]-N'-methylbutanediamide?

The canonical SMILES for (2R)-2-benzyl-N-[(2S)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(3,3-difluoropiperidin-1-yl)ethyl]-N'-methylbutanediamide is C#CC[C@H](NC(=O)[C@@H](CC(=O)N(C)CCN1CCCC(F)(F)C1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(O)[C@@H](O)CC(C)C.

What is the InChIKey of (2R)-2-benzyl-N-[(2S)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(3,3-difluoropiperidin-1-yl)ethyl]-N'-methylbutanediamide?

The InChIKey is TWKQNWXOMLETRP-GXLVLUQPSA-N. The full InChI is InChI=1S/C38H58F2N4O5/c1-5-13-31(37(49)42-32(24-29-16-10-7-11-17-29)35(47)33(45)22-27(2)3)41-36(48)30(23-28-14-8-6-9-15-28)25-34(46)43(4)20-21-44-19-12-18-38(39,40)26-44/h1,6,8-9,14-15,27,29-33,35,45,47H,7,10-13,16-26H2,2-4H3,(H,41,48)(H,42,49)/t30-,31+,32+,33+,35?/m1/s1.

What are the key properties of (2R)-2-benzyl-N-[(2S)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(3,3-difluoropiperidin-1-yl)ethyl]-N'-methylbutanediamide?

(2R)-2-benzyl-N-[(2S)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(3,3-difluoropiperidin-1-yl)ethyl]-N'-methylbutanediamide has a molecular weight of 688.90 g/mol, XLogP of 4.16, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzyl-N-[(2S)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(3,3-difluoropiperidin-1-yl)ethyl]-N'-methylbutanediamide is sourced from PubChem (CID 146894779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).