ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C31H47N5O7 — CID 11296370

About ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 11296370) has the molecular formula C31H47N5O7 and a molecular weight of 601.75 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• PubChem CID: 11296370
• Molecular Formula: C31H47N5O7
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.35
• IUPAC Name: ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]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](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H47N5O7/c1-4-42-27(37)14-13-24(19-23-15-17-33-28(23)38)34-30(40)26(18-21(2)3)35-29(39)25(12-8-9-16-32)36-31(41)43-20-22-10-6-5-7-11-22/h5-7,10-11,13-14,21,23-26H,4,8-9,12,15-20,32H2,1-3H3,(H,33,38)(H,34,40)(H,35,39)(H,36,41)/b14-13+/t23-,24+,25+,26-/m0/s1
• InChIKey: RBBLWOGGTXQHPA-VNSYRQSJSA-N
• XLogP: 2.07
• TPSA: 177.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 11296370) is ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]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](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)OCc1ccccc1.

What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The InChIKey is RBBLWOGGTXQHPA-VNSYRQSJSA-N. The full InChI is InChI=1S/C31H47N5O7/c1-4-42-27(37)14-13-24(19-23-15-17-33-28(23)38)34-30(40)26(18-21(2)3)35-29(39)25(12-8-9-16-32)36-31(41)43-20-22-10-6-5-7-11-22/h5-7,10-11,13-14,21,23-26H,4,8-9,12,15-20,32H2,1-3H3,(H,33,38)(H,34,40)(H,35,39)(H,36,41)/b14-13+/t23-,24+,25+,26-/m0/s1.

What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 601.75 g/mol, XLogP of 2.07, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 11296370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).