(E,2R,5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-methoxyphenyl)-4-methyl-2-[3-(phenylmethoxycarbonylamino)propyl]hex-3-enoic acid

C40H42N2O7 — CID 57342193

IUPAC(E,2R,5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-methoxyphenyl)-4-methyl-2-[3-(phenylmethoxycarbonylamino)propyl]hex-3-enoic acid
SMILESCOc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)/C(C)=C/[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C40H42N2O7/c1-27(23-30(38(43)44)13-10-22-41-39(45)48-25-29-11-4-3-5-12-29)37(24-28-18-20-31(47-2)21-19-28)42-40(46)49-26-36-34-16-8-6-14-32(34)33-15-7-9-17-35(33)36/h3-9,11-12,14-21,23,30,36-37H,10,13,22,24-26H2,1-2H3,(H,41,45)(H,42,46)(H,43,44)/b27-23+/t30-,37-/m1/s1
InChIKeyCEGIIKSAVHZHSF-KUHOTGKOSA-N
MW662.78 g/mol
LogP7.50
Rot. Bonds15

About (E,2R,5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-methoxyphenyl)-4-methyl-2-[3-(phenylmethoxycarbonylamino)propyl]hex-3-enoic acid

(E,2R,5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-methoxyphenyl)-4-methyl-2-[3-(phenylmethoxycarbonylamino)propyl]hex-3-enoic acid (PubChem CID 57342193) has the molecular formula C40H42N2O7 and a molecular weight of 662.78 g/mol. Its IUPAC name is (E,2R,5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-methoxyphenyl)-4-methyl-2-[3-(phenylmethoxycarbonylamino)propyl]hex-3-enoic acid.

Molecular Properties

Compound Name(E,2R,5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-methoxyphenyl)-4-methyl-2-[3-(phenylmethoxycarbonylamino)propyl]hex-3-enoic acid
PubChem CID57342193
Molecular FormulaC40H42N2O7
Molecular Weight662.78 g/mol
Exact Mass662.30
IUPAC Name(E,2R,5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-methoxyphenyl)-4-methyl-2-[3-(phenylmethoxycarbonylamino)propyl]hex-3-enoic acid
SMILESCOc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)/C(C)=C/[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C40H42N2O7/c1-27(23-30(38(43)44)13-10-22-41-39(45)48-25-29-11-4-3-5-12-29)37(24-28-18-20-31(47-2)21-19-28)42-40(46)49-26-36-34-16-8-6-14-32(34)33-15-7-9-17-35(33)36/h3-9,11-12,14-21,23,30,36-37H,10,13,22,24-26H2,1-2H3,(H,41,45)(H,42,46)(H,43,44)/b27-23+/t30-,37-/m1/s1
InChIKeyCEGIIKSAVHZHSF-KUHOTGKOSA-N
XLogP7.50
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 51341620
9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10653164
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 102532078
(4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 23243405
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
CID 7014947
benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate
CID 57268577
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
CID 177277599
(2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171639994

Frequently Asked Questions

What is the IUPAC name of (E,2R,5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-methoxyphenyl)-4-methyl-2-[3-(phenylmethoxycarbonylamino)propyl]hex-3-enoic acid?
The IUPAC name of (E,2R,5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-methoxyphenyl)-4-methyl-2-[3-(phenylmethoxycarbonylamino)propyl]hex-3-enoic acid (CID 57342193) is (E,2R,5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-methoxyphenyl)-4-methyl-2-[3-(phenylmethoxycarbonylamino)propyl]hex-3-enoic acid.
What is the SMILES notation for (E,2R,5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-methoxyphenyl)-4-methyl-2-[3-(phenylmethoxycarbonylamino)propyl]hex-3-enoic acid?
The canonical SMILES for (E,2R,5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-methoxyphenyl)-4-methyl-2-[3-(phenylmethoxycarbonylamino)propyl]hex-3-enoic acid is COc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)/C(C)=C/[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (E,2R,5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-methoxyphenyl)-4-methyl-2-[3-(phenylmethoxycarbonylamino)propyl]hex-3-enoic acid?
The InChIKey is CEGIIKSAVHZHSF-KUHOTGKOSA-N. The full InChI is InChI=1S/C40H42N2O7/c1-27(23-30(38(43)44)13-10-22-41-39(45)48-25-29-11-4-3-5-12-29)37(24-28-18-20-31(47-2)21-19-28)42-40(46)49-26-36-34-16-8-6-14-32(34)33-15-7-9-17-35(33)36/h3-9,11-12,14-21,23,30,36-37H,10,13,22,24-26H2,1-2H3,(H,41,45)(H,42,46)(H,43,44)/b27-23+/t30-,37-/m1/s1.
What are the key properties of (E,2R,5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-methoxyphenyl)-4-methyl-2-[3-(phenylmethoxycarbonylamino)propyl]hex-3-enoic acid?
(E,2R,5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-methoxyphenyl)-4-methyl-2-[3-(phenylmethoxycarbonylamino)propyl]hex-3-enoic acid has a molecular weight of 662.78 g/mol, XLogP of 7.50, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-methoxyphenyl)-4-methyl-2-[3-(phenylmethoxycarbonylamino)propyl]hex-3-enoic acid is sourced from PubChem (CID 57342193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).