methyl 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate

C29H40N2O5 — CID 24901428

IUPACmethyl 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
SMILESCOC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H40N2O5/c1-18(2)9-24(30-25(32)17-29-14-20-10-21(15-29)12-22(11-20)16-29)27(34)31-23(26(33)28(35)36-3)13-19-7-5-4-6-8-19/h4-8,18,20-24H,9-17H2,1-3H3,(H,30,32)(H,31,34)/t20?,21?,22?,23?,24-,29?/m0/s1
InChIKeySZCTXKIVJORGPF-JQDMVOQTSA-N
MW496.65 g/mol
LogP3.59
Rot. Bonds11

About methyl 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate

methyl 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate (PubChem CID 24901428) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
PubChem CID24901428
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Namemethyl 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
SMILESCOC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H40N2O5/c1-18(2)9-24(30-25(32)17-29-14-20-10-21(15-29)12-22(11-20)16-29)27(34)31-23(26(33)28(35)36-3)13-19-7-5-4-6-8-19/h4-8,18,20-24H,9-17H2,1-3H3,(H,30,32)(H,31,34)/t20?,21?,22?,23?,24-,29?/m0/s1
InChIKeySZCTXKIVJORGPF-JQDMVOQTSA-N
XLogP3.59
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate?
The IUPAC name of methyl 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate (CID 24901428) is methyl 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate is COC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate?
The InChIKey is SZCTXKIVJORGPF-JQDMVOQTSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-18(2)9-24(30-25(32)17-29-14-20-10-21(15-29)12-22(11-20)16-29)27(34)31-23(26(33)28(35)36-3)13-19-7-5-4-6-8-19/h4-8,18,20-24H,9-17H2,1-3H3,(H,30,32)(H,31,34)/t20?,21?,22?,23?,24-,29?/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate?
methyl 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate has a molecular weight of 496.65 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate is sourced from PubChem (CID 24901428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).