N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide

About N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide

N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide (PubChem CID 59038159) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide.

Molecular Properties

Compound Name	N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide
PubChem CID	59038159
Molecular Formula	C27H34N4O4
Molecular Weight	478.59 g/mol
Exact Mass	478.26
IUPAC Name	N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide
SMILES	C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)C2CCCC2)c1=O
InChI	InChI=1S/C27H34N4O4/c1-2-9-21(15-16-24(28)32)29-26(34)23(18-19-10-4-3-5-11-19)31-17-8-14-22(27(31)35)30-25(33)20-12-6-7-13-20/h2-5,8-11,14,17,20-21,23H,6-7,12-13,15-16,18H2,1H3,(H2,28,32)(H,29,34)(H,30,33)/b9-2+/t21-,23+/m1/s1
InChIKey	XBYKTWMWMGBFAJ-IVWUMRQFSA-N
XLogP	3.09
TPSA	123.29 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide?

The IUPAC name of N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide (CID 59038159) is N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide.

What is the SMILES notation for N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide?

The canonical SMILES for N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide is C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)C2CCCC2)c1=O.

What is the InChIKey of N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide?

The InChIKey is XBYKTWMWMGBFAJ-IVWUMRQFSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-2-9-21(15-16-24(28)32)29-26(34)23(18-19-10-4-3-5-11-19)31-17-8-14-22(27(31)35)30-25(33)20-12-6-7-13-20/h2-5,8-11,14,17,20-21,23H,6-7,12-13,15-16,18H2,1H3,(H2,28,32)(H,29,34)(H,30,33)/b9-2+/t21-,23+/m1/s1.

What are the key properties of N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide?

N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide has a molecular weight of 478.59 g/mol, XLogP of 3.09, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide is sourced from PubChem (CID 59038159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).