methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate

C30H43N5O6 — CID 166455194

IUPACmethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate
SMILESCNCCCC(=O)N[C@@H](CC/C=C/C(=O)OC)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C30H43N5O6/c1-31-11-5-9-25(36)32-23(7-3-4-10-27(38)41-2)29(39)33-24-8-6-12-35(30(24)40)18-26(37)34-28-21-14-19-13-20(16-21)17-22(28)15-19/h4,6,8,10,12,19-23,28,31H,3,5,7,9,11,13-18H2,1-2H3,(H,32,36)(H,33,39)(H,34,37)/b10-4+/t19?,20?,21?,22?,23-,28?/m0/s1
InChIKeyUVDULECXPQMFNX-KHMVZKIQSA-N
MW569.70 g/mol
LogP1.72
Rot. Bonds14

About methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate

methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate (PubChem CID 166455194) has the molecular formula C30H43N5O6 and a molecular weight of 569.70 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate
PubChem CID166455194
Molecular FormulaC30H43N5O6
Molecular Weight569.70 g/mol
Exact Mass569.32
IUPAC Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate
SMILESCNCCCC(=O)N[C@@H](CC/C=C/C(=O)OC)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C30H43N5O6/c1-31-11-5-9-25(36)32-23(7-3-4-10-27(38)41-2)29(39)33-24-8-6-12-35(30(24)40)18-26(37)34-28-21-14-19-13-20(16-21)17-22(28)15-19/h4,6,8,10,12,19-23,28,31H,3,5,7,9,11,13-18H2,1-2H3,(H,32,36)(H,33,39)(H,34,37)/b10-4+/t19?,20?,21?,22?,23-,28?/m0/s1
InChIKeyUVDULECXPQMFNX-KHMVZKIQSA-N
XLogP1.72
TPSA147.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate?
The IUPAC name of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate (CID 166455194) is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[4-(methylamino)butanoylamino]-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-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate is CNCCCC(=O)N[C@@H](CC/C=C/C(=O)OC)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-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate?
The InChIKey is UVDULECXPQMFNX-KHMVZKIQSA-N. The full InChI is InChI=1S/C30H43N5O6/c1-31-11-5-9-25(36)32-23(7-3-4-10-27(38)41-2)29(39)33-24-8-6-12-35(30(24)40)18-26(37)34-28-21-14-19-13-20(16-21)17-22(28)15-19/h4,6,8,10,12,19-23,28,31H,3,5,7,9,11,13-18H2,1-2H3,(H,32,36)(H,33,39)(H,34,37)/b10-4+/t19?,20?,21?,22?,23-,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-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate?
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate has a molecular weight of 569.70 g/mol, XLogP of 1.72, 14 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]-6-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate is sourced from PubChem (CID 166455194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).