prop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate

C35H41N3O8 — CID 67986236

IUPACprop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate
SMILESC=CCOC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CC(=O)OCC)NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C35H41N3O8/c1-5-19-45-34(42)31(23(3)4)38-33(41)28(20-26-17-12-16-25-15-10-11-18-27(25)26)36-32(40)29(21-30(39)44-6-2)37-35(43)46-22-24-13-8-7-9-14-24/h5,7-18,23,28-29,31H,1,6,19-22H2,2-4H3,(H,36,40)(H,37,43)(H,38,41)/t28-,29-,31-/m0/s1
InChIKeyMGWIPCYKZHNSKI-QMOZSOIISA-N
MW631.73 g/mol
LogP3.99
Rot. Bonds16

About prop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate

prop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate (PubChem CID 67986236) has the molecular formula C35H41N3O8 and a molecular weight of 631.73 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate
PubChem CID67986236
Molecular FormulaC35H41N3O8
Molecular Weight631.73 g/mol
Exact Mass631.29
IUPAC Nameprop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate
SMILESC=CCOC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CC(=O)OCC)NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C35H41N3O8/c1-5-19-45-34(42)31(23(3)4)38-33(41)28(20-26-17-12-16-25-15-10-11-18-27(25)26)36-32(40)29(21-30(39)44-6-2)37-35(43)46-22-24-13-8-7-9-14-24/h5,7-18,23,28-29,31H,1,6,19-22H2,2-4H3,(H,36,40)(H,37,43)(H,38,41)/t28-,29-,31-/m0/s1
InChIKeyMGWIPCYKZHNSKI-QMOZSOIISA-N
XLogP3.99
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.73
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70428101
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate
CID 14211515
[(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid
CID 176661845
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoyl]amino]heptanoate
CID 70429583
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate
CID 70427880
ethyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428096
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 70459295
methyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70441250
ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 101093222

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate?
The IUPAC name of prop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate (CID 67986236) is prop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for prop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate is C=CCOC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CC(=O)OCC)NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of prop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate?
The InChIKey is MGWIPCYKZHNSKI-QMOZSOIISA-N. The full InChI is InChI=1S/C35H41N3O8/c1-5-19-45-34(42)31(23(3)4)38-33(41)28(20-26-17-12-16-25-15-10-11-18-27(25)26)36-32(40)29(21-30(39)44-6-2)37-35(43)46-22-24-13-8-7-9-14-24/h5,7-18,23,28-29,31H,1,6,19-22H2,2-4H3,(H,36,40)(H,37,43)(H,38,41)/t28-,29-,31-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate?
prop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate has a molecular weight of 631.73 g/mol, XLogP of 3.99, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 67986236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).