ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

C28H42N4O6 — CID 6478298

IUPACethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]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)C(C)C
InChIInChI=1S/C28H42N4O6/c1-6-38-25(34)15-13-21(12-14-24(29)33)30-27(36)23(17-20-10-8-7-9-11-20)32-28(37)22(16-18(2)3)31-26(35)19(4)5/h7-11,13,15,18-19,21-23H,6,12,14,16-17H2,1-5H3,(H2,29,33)(H,30,36)(H,31,35)(H,32,37)/b15-13+/t21-,22-,23-/m0/s1
InChIKeyKDKZPKPSOMKURS-HWHSZQRNSA-N
MW530.67 g/mol
LogP1.77
Rot. Bonds16

About ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6478298) has the molecular formula C28H42N4O6 and a molecular weight of 530.67 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
PubChem CID6478298
Molecular FormulaC28H42N4O6
Molecular Weight530.67 g/mol
Exact Mass530.31
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]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)C(C)C
InChIInChI=1S/C28H42N4O6/c1-6-38-25(34)15-13-21(12-14-24(29)33)30-27(36)23(17-20-10-8-7-9-11-20)32-28(37)22(16-18(2)3)31-26(35)19(4)5/h7-11,13,15,18-19,21-23H,6,12,14,16-17H2,1-5H3,(H2,29,33)(H,30,36)(H,31,35)(H,32,37)/b15-13+/t21-,22-,23-/m0/s1
InChIKeyKDKZPKPSOMKURS-HWHSZQRNSA-N
XLogP1.77
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 51.77
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)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]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)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 6478298) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]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)C(C)C.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is KDKZPKPSOMKURS-HWHSZQRNSA-N. The full InChI is InChI=1S/C28H42N4O6/c1-6-38-25(34)15-13-21(12-14-24(29)33)30-27(36)23(17-20-10-8-7-9-11-20)32-28(37)22(16-18(2)3)31-26(35)19(4)5/h7-11,13,15,18-19,21-23H,6,12,14,16-17H2,1-5H3,(H2,29,33)(H,30,36)(H,31,35)(H,32,37)/b15-13+/t21-,22-,23-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 530.67 g/mol, XLogP of 1.77, 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)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6478298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).