ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate

C33H43N5O7 — CID 6478228

IUPACethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CN1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H43N5O7/c1-4-44-29(39)16-15-26(21-38-18-17-34-32(38)42)35-30(40)28(20-24-11-7-5-8-12-24)36-31(41)27(19-23(2)3)37-33(43)45-22-25-13-9-6-10-14-25/h5-16,23,26-28H,4,17-22H2,1-3H3,(H,34,42)(H,35,40)(H,36,41)(H,37,43)/b16-15+/t26-,27+,28+/m1/s1
InChIKeyOXJIUAIPRUPWOS-KHBQZPANSA-N
MW621.74 g/mol
LogP2.68
Rot. Bonds16

About ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate

ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate (PubChem CID 6478228) has the molecular formula C33H43N5O7 and a molecular weight of 621.74 g/mol. Its IUPAC name is ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate
PubChem CID6478228
Molecular FormulaC33H43N5O7
Molecular Weight621.74 g/mol
Exact Mass621.32
IUPAC Nameethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CN1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H43N5O7/c1-4-44-29(39)16-15-26(21-38-18-17-34-32(38)42)35-30(40)28(20-24-11-7-5-8-12-24)36-31(41)27(19-23(2)3)37-33(43)45-22-25-13-9-6-10-14-25/h5-16,23,26-28H,4,17-22H2,1-3H3,(H,34,42)(H,35,40)(H,36,41)(H,37,43)/b16-15+/t26-,27+,28+/m1/s1
InChIKeyOXJIUAIPRUPWOS-KHBQZPANSA-N
XLogP2.68
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.74
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate (CID 6478228) is ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate is CCOC(=O)/C=C/[C@H](CN1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate?
The InChIKey is OXJIUAIPRUPWOS-KHBQZPANSA-N. The full InChI is InChI=1S/C33H43N5O7/c1-4-44-29(39)16-15-26(21-38-18-17-34-32(38)42)35-30(40)28(20-24-11-7-5-8-12-24)36-31(41)27(19-23(2)3)37-33(43)45-22-25-13-9-6-10-14-25/h5-16,23,26-28H,4,17-22H2,1-3H3,(H,34,42)(H,35,40)(H,36,41)(H,37,43)/b16-15+/t26-,27+,28+/m1/s1.
What are the key properties of ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate?
ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate has a molecular weight of 621.74 g/mol, XLogP of 2.68, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate is sourced from PubChem (CID 6478228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).