methyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate

C28H39N3O5 — CID 10994680

IUPACmethyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)/C=C1/c2ccccc2C(=O)N2CCCC[C@@H]12
InChIInChI=1S/C28H39N3O5/c1-17(2)14-22(26(33)30-23(15-18(3)4)28(35)36-5)29-25(32)16-21-19-10-6-7-11-20(19)27(34)31-13-9-8-12-24(21)31/h6-7,10-11,16-18,22-24H,8-9,12-15H2,1-5H3,(H,29,32)(H,30,33)/b21-16-/t22-,23-,24-/m0/s1
InChIKeyPYZIWNMPIKKLLO-NLJQTTEQSA-N
MW497.64 g/mol
LogP3.31
Rot. Bonds9

About methyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate (PubChem CID 10994680) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
PubChem CID10994680
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)/C=C1/c2ccccc2C(=O)N2CCCC[C@@H]12
InChIInChI=1S/C28H39N3O5/c1-17(2)14-22(26(33)30-23(15-18(3)4)28(35)36-5)29-25(32)16-21-19-10-6-7-11-20(19)27(34)31-13-9-8-12-24(21)31/h6-7,10-11,16-18,22-24H,8-9,12-15H2,1-5H3,(H,29,32)(H,30,33)/b21-16-/t22-,23-,24-/m0/s1
InChIKeyPYZIWNMPIKKLLO-NLJQTTEQSA-N
XLogP3.31
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate (CID 10994680) is methyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)/C=C1/c2ccccc2C(=O)N2CCCC[C@@H]12.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate?
The InChIKey is PYZIWNMPIKKLLO-NLJQTTEQSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-17(2)14-22(26(33)30-23(15-18(3)4)28(35)36-5)29-25(32)16-21-19-10-6-7-11-20(19)27(34)31-13-9-8-12-24(21)31/h6-7,10-11,16-18,22-24H,8-9,12-15H2,1-5H3,(H,29,32)(H,30,33)/b21-16-/t22-,23-,24-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate has a molecular weight of 497.64 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2Z)-2-[(11aS)-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b]quinolizin-11-ylidene]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10994680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).