(E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid

C33H44N2O5 — CID 100974902

IUPAC(E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid
SMILESC[C@@H](C[C@@H](C/C=C/c1ccccc1)C(=O)N[C@@H](C)C[C@@H](C/C=C/c1ccccc1)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H44N2O5/c1-24(23-29(31(37)38)21-13-19-27-16-10-7-11-17-27)34-30(36)28(20-12-18-26-14-8-6-9-15-26)22-25(2)35-32(39)40-33(3,4)5/h6-19,24-25,28-29H,20-23H2,1-5H3,(H,34,36)(H,35,39)(H,37,38)/b18-12+,19-13+/t24-,25-,28+,29+/m0/s1
InChIKeyUXAKSJKBGZEDMW-CGCAAYJBSA-N
MW548.72 g/mol
LogP6.71
Rot. Bonds14

About (E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid

(E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid (PubChem CID 100974902) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is (E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid
PubChem CID100974902
Molecular FormulaC33H44N2O5
Molecular Weight548.72 g/mol
Exact Mass548.33
IUPAC Name(E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid
SMILESC[C@@H](C[C@@H](C/C=C/c1ccccc1)C(=O)N[C@@H](C)C[C@@H](C/C=C/c1ccccc1)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H44N2O5/c1-24(23-29(31(37)38)21-13-19-27-16-10-7-11-17-27)34-30(36)28(20-12-18-26-14-8-6-9-15-26)22-25(2)35-32(39)40-33(3,4)5/h6-19,24-25,28-29H,20-23H2,1-5H3,(H,34,36)(H,35,39)(H,37,38)/b18-12+,19-13+/t24-,25-,28+,29+/m0/s1
InChIKeyUXAKSJKBGZEDMW-CGCAAYJBSA-N
XLogP6.71
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid
CID 89120399
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
CID 7009100
2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid
CID 78088559
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
tert-butyl N-(4-phenylhept-6-en-2-yl)carbamate
CID 141150308
[(E)-3-phenylprop-2-enyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 147592214
5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
CID 89203817
tert-butyl N-[(E,2S)-5-(2-aminopyrimidin-5-yl)pent-4-en-2-yl]carbamate
CID 178023889
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
1,1'-biphenyl;tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 175560778

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid?
The IUPAC name of (E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid (CID 100974902) is (E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid.
What is the SMILES notation for (E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid?
The canonical SMILES for (E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid is C[C@@H](C[C@@H](C/C=C/c1ccccc1)C(=O)N[C@@H](C)C[C@@H](C/C=C/c1ccccc1)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid?
The InChIKey is UXAKSJKBGZEDMW-CGCAAYJBSA-N. The full InChI is InChI=1S/C33H44N2O5/c1-24(23-29(31(37)38)21-13-19-27-16-10-7-11-17-27)34-30(36)28(20-12-18-26-14-8-6-9-15-26)22-25(2)35-32(39)40-33(3,4)5/h6-19,24-25,28-29H,20-23H2,1-5H3,(H,34,36)(H,35,39)(H,37,38)/b18-12+,19-13+/t24-,25-,28+,29+/m0/s1.
What are the key properties of (E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid?
(E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid has a molecular weight of 548.72 g/mol, XLogP of 6.71, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid is sourced from PubChem (CID 100974902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).