prop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate

C35H43N3O8 — CID 129067556

IUPACprop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate
SMILESC=CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C1=Cc2ccccc2C1)C(C)C
InChIInChI=1S/C35H43N3O8/c1-7-17-44-33(42)29(22(2)3)37-32(41)30(26-18-24-15-11-12-16-25(24)19-26)38-31(40)27(20-28(39)46-35(4,5)6)36-34(43)45-21-23-13-9-8-10-14-23/h7-16,18,22,27,29-30H,1,17,19-21H2,2-6H3,(H,36,43)(H,37,41)(H,38,40)/t27-,29-,30-/m0/s1
InChIKeyUFDQSTJPTJRXNU-BKHJTQGXSA-N
MW633.74 g/mol
LogP4.01
Rot. Bonds14

About prop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate

prop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate (PubChem CID 129067556) has the molecular formula C35H43N3O8 and a molecular weight of 633.74 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate
PubChem CID129067556
Molecular FormulaC35H43N3O8
Molecular Weight633.74 g/mol
Exact Mass633.31
IUPAC Nameprop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate
SMILESC=CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C1=Cc2ccccc2C1)C(C)C
InChIInChI=1S/C35H43N3O8/c1-7-17-44-33(42)29(22(2)3)37-32(41)30(26-18-24-15-11-12-16-25(24)19-26)38-31(40)27(20-28(39)46-35(4,5)6)36-34(43)45-21-23-13-9-8-10-14-23/h7-16,18,22,27,29-30H,1,17,19-21H2,2-6H3,(H,36,43)(H,37,41)(H,38,40)/t27-,29-,30-/m0/s1
InChIKeyUFDQSTJPTJRXNU-BKHJTQGXSA-N
XLogP4.01
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.74
LogP ≤ 54.01
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'}

Analyze prop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

3-methyl-2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-phenylacetyl]amino]butanoic acid
CID 75040992
tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane
CID 143895989
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 12944630
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
2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate
CID 131731718
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate
CID 135202310
tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 67612068
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
prop-2-enyl (2S)-3-methyl-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 11733699
(2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid
CID 20662989
benzyl (2S)-3-methyl-2-[[(2R)-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 178180177

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate?
The IUPAC name of prop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate (CID 129067556) is prop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate?
The canonical SMILES for prop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate is C=CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C1=Cc2ccccc2C1)C(C)C.
What is the InChIKey of prop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate?
The InChIKey is UFDQSTJPTJRXNU-BKHJTQGXSA-N. The full InChI is InChI=1S/C35H43N3O8/c1-7-17-44-33(42)29(22(2)3)37-32(41)30(26-18-24-15-11-12-16-25(24)19-26)38-31(40)27(20-28(39)46-35(4,5)6)36-34(43)45-21-23-13-9-8-10-14-23/h7-16,18,22,27,29-30H,1,17,19-21H2,2-6H3,(H,36,43)(H,37,41)(H,38,40)/t27-,29-,30-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate?
prop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate has a molecular weight of 633.74 g/mol, XLogP of 4.01, 14 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-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 129067556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).