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

C30H42N4O7 — CID 166454872

IUPACmethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C30H42N4O7/c1-30(2,3)41-29(39)32-22(8-5-6-10-25(36)40-4)27(37)31-23-9-7-11-34(28(23)38)17-24(35)33-26-20-13-18-12-19(15-20)16-21(26)14-18/h6-7,9-11,18-22,26H,5,8,12-17H2,1-4H3,(H,31,37)(H,32,39)(H,33,35)/b10-6+/t18?,19?,20?,21?,22-,26?/m0/s1
InChIKeyKRIFXVSAMPSJGA-RJVHXOCESA-N
MW570.69 g/mol
LogP3.13
Rot. Bonds10

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

methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate (PubChem CID 166454872) has the molecular formula C30H42N4O7 and a molecular weight of 570.69 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
PubChem CID166454872
Molecular FormulaC30H42N4O7
Molecular Weight570.69 g/mol
Exact Mass570.31
IUPAC Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C30H42N4O7/c1-30(2,3)41-29(39)32-22(8-5-6-10-25(36)40-4)27(37)31-23-9-7-11-34(28(23)38)17-24(35)33-26-20-13-18-12-19(15-20)16-21(26)14-18/h6-7,9-11,18-22,26H,5,8,12-17H2,1-4H3,(H,31,37)(H,32,39)(H,33,35)/b10-6+/t18?,19?,20?,21?,22-,26?/m0/s1
InChIKeyKRIFXVSAMPSJGA-RJVHXOCESA-N
XLogP3.13
TPSA144.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 53.13
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-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate?
The IUPAC name of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate (CID 166454872) is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)OC(C)(C)C)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-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate?
The InChIKey is KRIFXVSAMPSJGA-RJVHXOCESA-N. The full InChI is InChI=1S/C30H42N4O7/c1-30(2,3)41-29(39)32-22(8-5-6-10-25(36)40-4)27(37)31-23-9-7-11-34(28(23)38)17-24(35)33-26-20-13-18-12-19(15-20)16-21(26)14-18/h6-7,9-11,18-22,26H,5,8,12-17H2,1-4H3,(H,31,37)(H,32,39)(H,33,35)/b10-6+/t18?,19?,20?,21?,22-,26?/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate?
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate has a molecular weight of 570.69 g/mol, XLogP of 3.13, 10 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-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate is sourced from PubChem (CID 166454872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).