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

C31H43N5O6 — CID 166455047

IUPACmethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)[C@@H]1CCCN1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C31H43N5O6/c1-35-11-6-9-25(35)30(40)32-23(7-3-4-10-27(38)42-2)29(39)33-24-8-5-12-36(31(24)41)18-26(37)34-28-21-14-19-13-20(16-21)17-22(28)15-19/h4-5,8,10,12,19-23,25,28H,3,6-7,9,11,13-18H2,1-2H3,(H,32,40)(H,33,39)(H,34,37)/b10-4+/t19?,20?,21?,22?,23-,25-,28?/m0/s1
InChIKeyMZMNTHKYMBNZJQ-CMAVMENVSA-N
MW581.71 g/mol
LogP1.82
Rot. Bonds11

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

methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate (PubChem CID 166455047) 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]-6-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate
PubChem CID166455047
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]-6-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)[C@@H]1CCCN1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C31H43N5O6/c1-35-11-6-9-25(35)30(40)32-23(7-3-4-10-27(38)42-2)29(39)33-24-8-5-12-36(31(24)41)18-26(37)34-28-21-14-19-13-20(16-21)17-22(28)15-19/h4-5,8,10,12,19-23,25,28H,3,6-7,9,11,13-18H2,1-2H3,(H,32,40)(H,33,39)(H,34,37)/b10-4+/t19?,20?,21?,22?,23-,25-,28?/m0/s1
InChIKeyMZMNTHKYMBNZJQ-CMAVMENVSA-N
XLogP1.82
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 51.82
H-Bond Donors ≤ 53
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]-6-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate?
The IUPAC name of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate (CID 166455047) is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)[C@@H]1CCCN1C)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]-6-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate?
The InChIKey is MZMNTHKYMBNZJQ-CMAVMENVSA-N. The full InChI is InChI=1S/C31H43N5O6/c1-35-11-6-9-25(35)30(40)32-23(7-3-4-10-27(38)42-2)29(39)33-24-8-5-12-36(31(24)41)18-26(37)34-28-21-14-19-13-20(16-21)17-22(28)15-19/h4-5,8,10,12,19-23,25,28H,3,6-7,9,11,13-18H2,1-2H3,(H,32,40)(H,33,39)(H,34,37)/b10-4+/t19?,20?,21?,22?,23-,25-,28?/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate?
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate has a molecular weight of 581.71 g/mol, XLogP of 1.82, 11 rotatable bonds, 3 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]-6-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 166455047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).