methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate

C31H43N5O6 — CID 166454913

IUPACmethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)[C@@H]1CCCCN1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C31H43N5O6/c1-42-27(38)10-3-2-8-24(33-29(39)23-7-4-5-11-32-23)30(40)34-25-9-6-12-36(31(25)41)18-26(37)35-28-21-14-19-13-20(16-21)17-22(28)15-19/h3,6,9-10,12,19-24,28,32H,2,4-5,7-8,11,13-18H2,1H3,(H,33,39)(H,34,40)(H,35,37)/b10-3+/t19?,20?,21?,22?,23-,24-,28?/m0/s1
InChIKeyHHVBQBOZUWNYLC-ZLBHBUGXSA-N
MW581.71 g/mol
LogP1.86
Rot. Bonds11

About methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate

methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate (PubChem CID 166454913) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate
PubChem CID166454913
Molecular FormulaC31H43N5O6
Molecular Weight581.71 g/mol
Exact Mass581.32
IUPAC Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)[C@@H]1CCCCN1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C31H43N5O6/c1-42-27(38)10-3-2-8-24(33-29(39)23-7-4-5-11-32-23)30(40)34-25-9-6-12-36(31(25)41)18-26(37)35-28-21-14-19-13-20(16-21)17-22(28)15-19/h3,6,9-10,12,19-24,28,32H,2,4-5,7-8,11,13-18H2,1H3,(H,33,39)(H,34,40)(H,35,37)/b10-3+/t19?,20?,21?,22?,23-,24-,28?/m0/s1
InChIKeyHHVBQBOZUWNYLC-ZLBHBUGXSA-N
XLogP1.86
TPSA147.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate?
The IUPAC name of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate (CID 166454913) is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate.
What is the SMILES notation for methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate?
The canonical SMILES for methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)[C@@H]1CCCCN1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O.
What is the InChIKey of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate?
The InChIKey is HHVBQBOZUWNYLC-ZLBHBUGXSA-N. The full InChI is InChI=1S/C31H43N5O6/c1-42-27(38)10-3-2-8-24(33-29(39)23-7-4-5-11-32-23)30(40)34-25-9-6-12-36(31(25)41)18-26(37)35-28-21-14-19-13-20(16-21)17-22(28)15-19/h3,6,9-10,12,19-24,28,32H,2,4-5,7-8,11,13-18H2,1H3,(H,33,39)(H,34,40)(H,35,37)/b10-3+/t19?,20?,21?,22?,23-,24-,28?/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate?
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate has a molecular weight of 581.71 g/mol, XLogP of 1.86, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(2S)-piperidine-2-carbonyl]amino]hept-2-enoate is sourced from PubChem (CID 166454913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).