ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C32H48N4O8S — CID 11479291

About ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 11479291) has the molecular formula C32H48N4O8S and a molecular weight of 648.82 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• PubChem CID: 11479291
• Molecular Formula: C32H48N4O8S
• Molecular Weight: 648.82 g/mol
• Exact Mass: 648.32
• IUPAC Name: ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C
• InChI: InChI=1S/C32H48N4O8S/c1-7-42-26(37)14-13-24(19-23-15-17-33-28(23)38)34-29(39)25(16-18-45-6)35-30(40)27(21(2)44-32(3,4)5)36-31(41)43-20-22-11-9-8-10-12-22/h8-14,21,23-25,27H,7,15-20H2,1-6H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/b14-13+/t21?,23-,24+,25-,27-/m0/s1
• InChIKey: XGGWNLZBWUWUAI-SKPRUEEXSA-N
• XLogP: 2.85
• TPSA: 161.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.82
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 11479291) is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C.

What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The InChIKey is XGGWNLZBWUWUAI-SKPRUEEXSA-N. The full InChI is InChI=1S/C32H48N4O8S/c1-7-42-26(37)14-13-24(19-23-15-17-33-28(23)38)34-29(39)25(16-18-45-6)35-30(40)27(21(2)44-32(3,4)5)36-31(41)43-20-22-11-9-8-10-12-22/h8-14,21,23-25,27H,7,15-20H2,1-6H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/b14-13+/t21?,23-,24+,25-,27-/m0/s1.

What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 648.82 g/mol, XLogP of 2.85, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 11479291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).