8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate

C40H55NO9 — CID 58206107

IUPAC8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate
SMILESC=CCOC(=O)[C@@H](CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)Cc1ccc(OC(C)(C)C)cc1)C(C)C
InChIInChI=1S/C40H55NO9/c1-10-22-47-38(46)32(27(2)3)25-34(42)33(20-21-35(43)50-40(7,8)9)41-37(45)30(24-36(44)48-26-29-14-12-11-13-15-29)23-28-16-18-31(19-17-28)49-39(4,5)6/h10-19,27,30,32-33H,1,20-26H2,2-9H3,(H,41,45)/t30-,32+,33+/m1/s1
InChIKeyRWZHUDWSEDQRKR-JXFVGPSASA-N
MW693.88 g/mol
LogP6.72
Rot. Bonds19

About 8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate

8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate (PubChem CID 58206107) has the molecular formula C40H55NO9 and a molecular weight of 693.88 g/mol. Its IUPAC name is 8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate.

Molecular Properties

Compound Name8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate
PubChem CID58206107
Molecular FormulaC40H55NO9
Molecular Weight693.88 g/mol
Exact Mass693.39
IUPAC Name8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate
SMILESC=CCOC(=O)[C@@H](CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)Cc1ccc(OC(C)(C)C)cc1)C(C)C
InChIInChI=1S/C40H55NO9/c1-10-22-47-38(46)32(27(2)3)25-34(42)33(20-21-35(43)50-40(7,8)9)41-37(45)30(24-36(44)48-26-29-14-12-11-13-15-29)23-28-16-18-31(19-17-28)49-39(4,5)6/h10-19,27,30,32-33H,1,20-26H2,2-9H3,(H,41,45)/t30-,32+,33+/m1/s1
InChIKeyRWZHUDWSEDQRKR-JXFVGPSASA-N
XLogP6.72
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate with MolForge

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Related Compounds

(2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid
CID 160633967
3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
CID 91159705
5-O-benzyl 1-O-tert-butyl (3S)-3-[[(2S,5S)-6-methyl-5-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]carbamoyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoheptan-2-yl]carbamoyl]pentanedioate
CID 58206087
tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 134322954
tert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 90811182
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
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate
CID 162151964
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
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate
CID 143896016
1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate
CID 160552493

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate?
The IUPAC name of 8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate (CID 58206107) is 8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate.
What is the SMILES notation for 8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate?
The canonical SMILES for 8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate is C=CCOC(=O)[C@@H](CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)Cc1ccc(OC(C)(C)C)cc1)C(C)C.
What is the InChIKey of 8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate?
The InChIKey is RWZHUDWSEDQRKR-JXFVGPSASA-N. The full InChI is InChI=1S/C40H55NO9/c1-10-22-47-38(46)32(27(2)3)25-34(42)33(20-21-35(43)50-40(7,8)9)41-37(45)30(24-36(44)48-26-29-14-12-11-13-15-29)23-28-16-18-31(19-17-28)49-39(4,5)6/h10-19,27,30,32-33H,1,20-26H2,2-9H3,(H,41,45)/t30-,32+,33+/m1/s1.
What are the key properties of 8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate?
8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate has a molecular weight of 693.88 g/mol, XLogP of 6.72, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate is sourced from PubChem (CID 58206107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).