methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-2-enoate

C30H45N5O6 — CID 166455074

IUPACmethyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-2-enoate
SMILESCCCNCC(=O)N[C@@H](CC/C=C/C(=O)OC)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O
InChIInChI=1S/C30H45N5O6/c1-4-14-31-18-25(36)32-23(11-5-6-13-27(38)41-3)29(39)33-24-12-8-15-35(30(24)40)19-26(37)34-28-20(2)16-21-9-7-10-22(28)17-21/h6,8,12-13,15,20-23,28,31H,4-5,7,9-11,14,16-19H2,1-3H3,(H,32,36)(H,33,39)(H,34,37)/b13-6+/t20?,21?,22?,23-,28?/m0/s1
InChIKeyAUUNDHHIFSEASD-ZSZGRVOCSA-N
MW571.72 g/mol
LogP2.11
Rot. Bonds14

About methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-2-enoate

methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-2-enoate (PubChem CID 166455074) has the molecular formula C30H45N5O6 and a molecular weight of 571.72 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-2-enoate
PubChem CID166455074
Molecular FormulaC30H45N5O6
Molecular Weight571.72 g/mol
Exact Mass571.34
IUPAC Namemethyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-2-enoate
SMILESCCCNCC(=O)N[C@@H](CC/C=C/C(=O)OC)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O
InChIInChI=1S/C30H45N5O6/c1-4-14-31-18-25(36)32-23(11-5-6-13-27(38)41-3)29(39)33-24-12-8-15-35(30(24)40)19-26(37)34-28-20(2)16-21-9-7-10-22(28)17-21/h6,8,12-13,15,20-23,28,31H,4-5,7,9-11,14,16-19H2,1-3H3,(H,32,36)(H,33,39)(H,34,37)/b13-6+/t20?,21?,22?,23-,28?/m0/s1
InChIKeyAUUNDHHIFSEASD-ZSZGRVOCSA-N
XLogP2.11
TPSA147.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 52.11
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'}

Analyze methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-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-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-2-enoate?
The IUPAC name of methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-2-enoate (CID 166455074) is methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-2-enoate.
What is the SMILES notation for methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-2-enoate?
The canonical SMILES for methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-2-enoate is CCCNCC(=O)N[C@@H](CC/C=C/C(=O)OC)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O.
What is the InChIKey of methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-2-enoate?
The InChIKey is AUUNDHHIFSEASD-ZSZGRVOCSA-N. The full InChI is InChI=1S/C30H45N5O6/c1-4-14-31-18-25(36)32-23(11-5-6-13-27(38)41-3)29(39)33-24-12-8-15-35(30(24)40)19-26(37)34-28-20(2)16-21-9-7-10-22(28)17-21/h6,8,12-13,15,20-23,28,31H,4-5,7,9-11,14,16-19H2,1-3H3,(H,32,36)(H,33,39)(H,34,37)/b13-6+/t20?,21?,22?,23-,28?/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-2-enoate?
methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-2-enoate has a molecular weight of 571.72 g/mol, XLogP of 2.11, 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-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[2-(propylamino)acetyl]amino]hept-2-enoate is sourced from PubChem (CID 166455074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).