methyl (2S)-2-[[2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate

C33H52N4O5 — CID 123249215

About methyl (2S)-2-[[2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 123249215) has the molecular formula C33H52N4O5 and a molecular weight of 584.80 g/mol. Its IUPAC name is methyl (2S)-2-[[2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate
• PubChem CID: 123249215
• Molecular Formula: C33H52N4O5
• Molecular Weight: 584.80 g/mol
• Exact Mass: 584.39
• IUPAC Name: methyl (2S)-2-[[2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)=CC(C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C
• InChI: InChI=1S/C33H52N4O5/c1-21(2)28(19-24(7)30(38)34-26(33(41)42-9)20-25-15-11-10-12-16-25)36(8)32(40)29(22(3)4)35-31(39)27-17-13-14-18-37(27)23(5)6/h10-12,15-16,19,21-23,26-29H,13-14,17-18,20H2,1-9H3,(H,34,38)(H,35,39)/t26-,27+,28?,29-/m0/s1
• InChIKey: HAOBHAIEAQFQRC-VKAIGLIFSA-N
• XLogP: 3.72
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.80
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate (CID 123249215) is methyl (2S)-2-[[2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)=CC(C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C.

What is the InChIKey of methyl (2S)-2-[[2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate?

The InChIKey is HAOBHAIEAQFQRC-VKAIGLIFSA-N. The full InChI is InChI=1S/C33H52N4O5/c1-21(2)28(19-24(7)30(38)34-26(33(41)42-9)20-25-15-11-10-12-16-25)36(8)32(40)29(22(3)4)35-31(39)27-17-13-14-18-37(27)23(5)6/h10-12,15-16,19,21-23,26-29H,13-14,17-18,20H2,1-9H3,(H,34,38)(H,35,39)/t26-,27+,28?,29-/m0/s1.

What are the key properties of methyl (2S)-2-[[2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 584.80 g/mol, XLogP of 3.72, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 123249215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).