ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

C29H36N4O6 — CID 6477659

IUPACethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)C2CCCC2)c1=O
InChIInChI=1S/C29H36N4O6/c1-2-39-26(35)17-15-22(14-16-25(30)34)31-28(37)24(19-20-9-4-3-5-10-20)33-18-8-13-23(29(33)38)32-27(36)21-11-6-7-12-21/h3-5,8-10,13,15,17-18,21-22,24H,2,6-7,11-12,14,16,19H2,1H3,(H2,30,34)(H,31,37)(H,32,36)/b17-15+/t22-,24-/m0/s1
InChIKeyIYFIVUYOONNQRY-DPAYKPLSSA-N
MW536.63 g/mol
LogP2.63
Rot. Bonds13

About ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6477659) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
PubChem CID6477659
Molecular FormulaC29H36N4O6
Molecular Weight536.63 g/mol
Exact Mass536.26
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)C2CCCC2)c1=O
InChIInChI=1S/C29H36N4O6/c1-2-39-26(35)17-15-22(14-16-25(30)34)31-28(37)24(19-20-9-4-3-5-10-20)33-18-8-13-23(29(33)38)32-27(36)21-11-6-7-12-21/h3-5,8-10,13,15,17-18,21-22,24H,2,6-7,11-12,14,16,19H2,1H3,(H2,30,34)(H,31,37)(H,32,36)/b17-15+/t22-,24-/m0/s1
InChIKeyIYFIVUYOONNQRY-DPAYKPLSSA-N
XLogP2.63
TPSA149.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]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 ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 6477659) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)C2CCCC2)c1=O.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is IYFIVUYOONNQRY-DPAYKPLSSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-2-39-26(35)17-15-22(14-16-25(30)34)31-28(37)24(19-20-9-4-3-5-10-20)33-18-8-13-23(29(33)38)32-27(36)21-11-6-7-12-21/h3-5,8-10,13,15,17-18,21-22,24H,2,6-7,11-12,14,16,19H2,1H3,(H2,30,34)(H,31,37)(H,32,36)/b17-15+/t22-,24-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 536.63 g/mol, XLogP of 2.63, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6477659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).