prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate

C34H53F2N5O7 — CID 67582277

About prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate

prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate (PubChem CID 67582277) has the molecular formula C34H53F2N5O7 and a molecular weight of 681.82 g/mol. Its IUPAC name is prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 67582277
• Molecular Formula: C34H53F2N5O7
• Molecular Weight: 681.82 g/mol
• Exact Mass: 681.39
• IUPAC Name: prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate
• SMILES: C=C(C)OC(=O)CCCC(=O)N[C@H](C(=O)N[C@@H](CCC)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(F)(F)C(=O)NCc1ccc(N)cc1)[C@@H](C)CC
• InChI: InChI=1S/C34H53F2N5O7/c1-8-11-25(39-32(46)29(22(7)9-2)41-27(42)12-10-13-28(43)48-21(5)6)31(45)40-26(18-20(3)4)30(44)34(35,36)33(47)38-19-23-14-16-24(37)17-15-23/h14-17,20,22,25-26,29-30,44H,5,8-13,18-19,37H2,1-4,6-7H3,(H,38,47)(H,39,46)(H,40,45)(H,41,42)/t22-,25-,26-,29-,30+/m0/s1
• InChIKey: IPQOHBAXKWVLTD-BMFQSMOFSA-N
• XLogP: 3.47
• TPSA: 188.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.82
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate (CID 67582277) is prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate is C=C(C)OC(=O)CCCC(=O)N[C@H](C(=O)N[C@@H](CCC)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(F)(F)C(=O)NCc1ccc(N)cc1)[C@@H](C)CC.

What is the InChIKey of prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate?

The InChIKey is IPQOHBAXKWVLTD-BMFQSMOFSA-N. The full InChI is InChI=1S/C34H53F2N5O7/c1-8-11-25(39-32(46)29(22(7)9-2)41-27(42)12-10-13-28(43)48-21(5)6)31(45)40-26(18-20(3)4)30(44)34(35,36)33(47)38-19-23-14-16-24(37)17-15-23/h14-17,20,22,25-26,29-30,44H,5,8-13,18-19,37H2,1-4,6-7H3,(H,38,47)(H,39,46)(H,40,45)(H,41,42)/t22-,25-,26-,29-,30+/m0/s1.

What are the key properties of prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate?

prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate has a molecular weight of 681.82 g/mol, XLogP of 3.47, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 67582277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).