ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate

C33H44N4O7 — CID 6478251

IUPACethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H44N4O7/c1-5-43-30(39)18-16-26(15-17-29(34)38)35-31(40)28(20-24-13-11-23(4)12-14-24)36-32(41)27(19-22(2)3)37-33(42)44-21-25-9-7-6-8-10-25/h6-14,16,18,22,26-28H,5,15,17,19-21H2,1-4H3,(H2,34,38)(H,35,40)(H,36,41)(H,37,42)/b18-16+/t26-,27-,28-/m0/s1
InChIKeyXURITBXAMROFKI-CEVLXHJCSA-N
MW608.74 g/mol
LogP3.23
Rot. Bonds17

About ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6478251) has the molecular formula C33H44N4O7 and a molecular weight of 608.74 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
PubChem CID6478251
Molecular FormulaC33H44N4O7
Molecular Weight608.74 g/mol
Exact Mass608.32
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H44N4O7/c1-5-43-30(39)18-16-26(15-17-29(34)38)35-31(40)28(20-24-13-11-23(4)12-14-24)36-32(41)27(19-22(2)3)37-33(42)44-21-25-9-7-6-8-10-25/h6-14,16,18,22,26-28H,5,15,17,19-21H2,1-4H3,(H2,34,38)(H,35,40)(H,36,41)(H,37,42)/b18-16+/t26-,27-,28-/m0/s1
InChIKeyXURITBXAMROFKI-CEVLXHJCSA-N
XLogP3.23
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 53.23
H-Bond Donors ≤ 54
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)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate with MolForge

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Related Compounds

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Mdl 201053
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ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-3-phenylpropanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478229
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[(S)-1-((S)-1-Benzyl-2-oxo-ethylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 455772
Cbz-(2-Nal)-Leu-Leu-H
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Z-Phe-Leu-OH
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Benzyloxycarbonyl-leucyl-leucyl-norleucinal
CID 11754711
(S)-benzyl 1-(2-cyano-1-methyl-2-pentylhydrazinyl)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 24898025
(S)-benzyl 1-(2-cyano-1,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 24898027
1,3-Bis[[n-[(phenylmethoxy)carbonyl]-l-leucyl]amino]-2-propanone
CID 5289345

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (CID 6478251) is ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is XURITBXAMROFKI-CEVLXHJCSA-N. The full InChI is InChI=1S/C33H44N4O7/c1-5-43-30(39)18-16-26(15-17-29(34)38)35-31(40)28(20-24-13-11-23(4)12-14-24)36-32(41)27(19-22(2)3)37-33(42)44-21-25-9-7-6-8-10-25/h6-14,16,18,22,26-28H,5,15,17,19-21H2,1-4H3,(H2,34,38)(H,35,40)(H,36,41)(H,37,42)/b18-16+/t26-,27-,28-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 608.74 g/mol, XLogP of 3.23, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6478251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).