benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate

C27H31N5O8 — CID 11353411

IUPACbenzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C27H31N5O8/c1-18(30-27(38)40-17-21-11-7-4-8-12-21)25(36)29-19(2)26(37)31-32(15-22(28)33)23(34)13-14-24(35)39-16-20-9-5-3-6-10-20/h3-14,18-19H,15-17H2,1-2H3,(H2,28,33)(H,29,36)(H,30,38)(H,31,37)/b14-13+/t18-,19-/m0/s1
InChIKeyLAOGMMDQFBFYCI-NUPXTWTDSA-N
MW553.57 g/mol
LogP0.45
Rot. Bonds12

About benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate

benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate (PubChem CID 11353411) has the molecular formula C27H31N5O8 and a molecular weight of 553.57 g/mol. Its IUPAC name is benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
PubChem CID11353411
Molecular FormulaC27H31N5O8
Molecular Weight553.57 g/mol
Exact Mass553.22
IUPAC Namebenzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C27H31N5O8/c1-18(30-27(38)40-17-21-11-7-4-8-12-21)25(36)29-19(2)26(37)31-32(15-22(28)33)23(34)13-14-24(35)39-16-20-9-5-3-6-10-20/h3-14,18-19H,15-17H2,1-2H3,(H2,28,33)(H,29,36)(H,30,38)(H,31,37)/b14-13+/t18-,19-/m0/s1
InChIKeyLAOGMMDQFBFYCI-NUPXTWTDSA-N
XLogP0.45
TPSA186.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.57
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?
The IUPAC name of benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate (CID 11353411) is benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate.
What is the SMILES notation for benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?
The canonical SMILES for benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?
The InChIKey is LAOGMMDQFBFYCI-NUPXTWTDSA-N. The full InChI is InChI=1S/C27H31N5O8/c1-18(30-27(38)40-17-21-11-7-4-8-12-21)25(36)29-19(2)26(37)31-32(15-22(28)33)23(34)13-14-24(35)39-16-20-9-5-3-6-10-20/h3-14,18-19H,15-17H2,1-2H3,(H2,28,33)(H,29,36)(H,30,38)(H,31,37)/b14-13+/t18-,19-/m0/s1.
What are the key properties of benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?
benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate has a molecular weight of 553.57 g/mol, XLogP of 0.45, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 11353411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).