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

C35H52N4O8 — CID 11215963

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

cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 11215963) has the molecular formula C35H52N4O8 and a molecular weight of 656.82 g/mol. Its IUPAC name is cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

• Compound Name: cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• PubChem CID: 11215963
• Molecular Formula: C35H52N4O8
• Molecular Weight: 656.82 g/mol
• Exact Mass: 656.38
• IUPAC Name: cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)OCC1CC1)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C35H52N4O8/c1-22(2)18-28(32(42)37-27(19-26-16-17-36-31(26)41)14-15-29(40)45-20-25-12-13-25)38-33(43)30(23(3)47-35(4,5)6)39-34(44)46-21-24-10-8-7-9-11-24/h7-11,14-15,22-23,25-28,30H,12-13,16-21H2,1-6H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/b15-14+/t23?,26-,27+,28-,30-/m0/s1
• InChIKey: RTASRCAJBFJRSI-JSMKSPMVSA-N
• XLogP: 3.54
• TPSA: 161.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.82
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 11215963) is cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

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

The canonical SMILES for cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)OCC1CC1)C[C@@H]1CCNC1=O.

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

The InChIKey is RTASRCAJBFJRSI-JSMKSPMVSA-N. The full InChI is InChI=1S/C35H52N4O8/c1-22(2)18-28(32(42)37-27(19-26-16-17-36-31(26)41)14-15-29(40)45-20-25-12-13-25)38-33(43)30(23(3)47-35(4,5)6)39-34(44)46-21-24-10-8-7-9-11-24/h7-11,14-15,22-23,25-28,30H,12-13,16-21H2,1-6H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/b15-14+/t23?,26-,27+,28-,30-/m0/s1.

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

cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 656.82 g/mol, XLogP of 3.54, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 11215963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).