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

C30H41N5O7 — CID 166455043

IUPACmethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(morpholine-3-carbonylamino)-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)C1COCCN1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C30H41N5O7/c1-41-26(37)7-3-2-5-22(32-29(39)24-17-42-10-8-31-24)28(38)33-23-6-4-9-35(30(23)40)16-25(36)34-27-20-12-18-11-19(14-20)15-21(27)13-18/h3-4,6-7,9,18-22,24,27,31H,2,5,8,10-17H2,1H3,(H,32,39)(H,33,38)(H,34,36)/b7-3+/t18?,19?,20?,21?,22-,24?,27?/m0/s1
InChIKeyFFESKEYXKIWTLY-PSVKOZGMSA-N
MW583.69 g/mol
LogP0.71
Rot. Bonds11

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

methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(morpholine-3-carbonylamino)-7-oxohept-2-enoate (PubChem CID 166455043) has the molecular formula C30H41N5O7 and a molecular weight of 583.69 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(morpholine-3-carbonylamino)-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(morpholine-3-carbonylamino)-7-oxohept-2-enoate
PubChem CID166455043
Molecular FormulaC30H41N5O7
Molecular Weight583.69 g/mol
Exact Mass583.30
IUPAC Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(morpholine-3-carbonylamino)-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)C1COCCN1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C30H41N5O7/c1-41-26(37)7-3-2-5-22(32-29(39)24-17-42-10-8-31-24)28(38)33-23-6-4-9-35(30(23)40)16-25(36)34-27-20-12-18-11-19(14-20)15-21(27)13-18/h3-4,6-7,9,18-22,24,27,31H,2,5,8,10-17H2,1H3,(H,32,39)(H,33,38)(H,34,36)/b7-3+/t18?,19?,20?,21?,22-,24?,27?/m0/s1
InChIKeyFFESKEYXKIWTLY-PSVKOZGMSA-N
XLogP0.71
TPSA156.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(morpholine-3-carbonylamino)-7-oxohept-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]-6-(morpholine-3-carbonylamino)-7-oxohept-2-enoate?
The IUPAC name of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(morpholine-3-carbonylamino)-7-oxohept-2-enoate (CID 166455043) is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(morpholine-3-carbonylamino)-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-(morpholine-3-carbonylamino)-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(morpholine-3-carbonylamino)-7-oxohept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)C1COCCN1)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-(morpholine-3-carbonylamino)-7-oxohept-2-enoate?
The InChIKey is FFESKEYXKIWTLY-PSVKOZGMSA-N. The full InChI is InChI=1S/C30H41N5O7/c1-41-26(37)7-3-2-5-22(32-29(39)24-17-42-10-8-31-24)28(38)33-23-6-4-9-35(30(23)40)16-25(36)34-27-20-12-18-11-19(14-20)15-21(27)13-18/h3-4,6-7,9,18-22,24,27,31H,2,5,8,10-17H2,1H3,(H,32,39)(H,33,38)(H,34,36)/b7-3+/t18?,19?,20?,21?,22-,24?,27?/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(morpholine-3-carbonylamino)-7-oxohept-2-enoate?
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(morpholine-3-carbonylamino)-7-oxohept-2-enoate has a molecular weight of 583.69 g/mol, XLogP of 0.71, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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-(morpholine-3-carbonylamino)-7-oxohept-2-enoate is sourced from PubChem (CID 166455043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).