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

C30H44N4O6 — CID 6478300

IUPACethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C1CCCC1
InChIInChI=1S/C30H44N4O6/c1-4-40-27(36)17-15-23(14-16-26(31)35)32-29(38)25(19-21-10-6-5-7-11-21)34-30(39)24(18-20(2)3)33-28(37)22-12-8-9-13-22/h5-7,10-11,15,17,20,22-25H,4,8-9,12-14,16,18-19H2,1-3H3,(H2,31,35)(H,32,38)(H,33,37)(H,34,39)/b17-15+/t23-,24-,25-/m0/s1
InChIKeyDOQMTPXJECDFAI-DUTVAUGGSA-N
MW556.70 g/mol
LogP2.30
Rot. Bonds16

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

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6478300) has the molecular formula C30H44N4O6 and a molecular weight of 556.70 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
PubChem CID6478300
Molecular FormulaC30H44N4O6
Molecular Weight556.70 g/mol
Exact Mass556.33
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C1CCCC1
InChIInChI=1S/C30H44N4O6/c1-4-40-27(36)17-15-23(14-16-26(31)35)32-29(38)25(19-21-10-6-5-7-11-21)34-30(39)24(18-20(2)3)33-28(37)22-12-8-9-13-22/h5-7,10-11,15,17,20,22-25H,4,8-9,12-14,16,18-19H2,1-3H3,(H2,31,35)(H,32,38)(H,33,37)(H,34,39)/b17-15+/t23-,24-,25-/m0/s1
InChIKeyDOQMTPXJECDFAI-DUTVAUGGSA-N
XLogP2.30
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-4-methylpentanoyl]amino]-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-[[(2S)-2-(cyclopentanecarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 6478300) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C1CCCC1.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is DOQMTPXJECDFAI-DUTVAUGGSA-N. The full InChI is InChI=1S/C30H44N4O6/c1-4-40-27(36)17-15-23(14-16-26(31)35)32-29(38)25(19-21-10-6-5-7-11-21)34-30(39)24(18-20(2)3)33-28(37)22-12-8-9-13-22/h5-7,10-11,15,17,20,22-25H,4,8-9,12-14,16,18-19H2,1-3H3,(H2,31,35)(H,32,38)(H,33,37)(H,34,39)/b17-15+/t23-,24-,25-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 556.70 g/mol, XLogP of 2.30, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6478300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).