ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C48H55N5O8 — CID 11377866

About ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 11377866) has the molecular formula C48H55N5O8 and a molecular weight of 830.00 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• PubChem CID: 11377866
• Molecular Formula: C48H55N5O8
• Molecular Weight: 830.00 g/mol
• Exact Mass: 829.41
• IUPAC Name: ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]pentanoyl]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](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C48H55N5O8/c1-4-60-43(55)26-25-39(30-35-27-28-49-44(35)56)50-45(57)40(29-33(2)3)51-46(58)41(52-47(59)61-32-34-17-9-5-10-18-34)31-42(54)53-48(36-19-11-6-12-20-36,37-21-13-7-14-22-37)38-23-15-8-16-24-38/h5-26,33,35,39-41H,4,27-32H2,1-3H3,(H,49,56)(H,50,57)(H,51,58)(H,52,59)(H,53,54)/b26-25+/t35-,39+,40-,41-/m0/s1
• InChIKey: GLDBNNVYPKZNPG-NHLAPSDJSA-N
• XLogP: 5.44
• TPSA: 181.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.00
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 11377866) is ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

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

The canonical SMILES for ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]pentanoyl]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](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1.

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

The InChIKey is GLDBNNVYPKZNPG-NHLAPSDJSA-N. The full InChI is InChI=1S/C48H55N5O8/c1-4-60-43(55)26-25-39(30-35-27-28-49-44(35)56)50-45(57)40(29-33(2)3)51-46(58)41(52-47(59)61-32-34-17-9-5-10-18-34)31-42(54)53-48(36-19-11-6-12-20-36,37-21-13-7-14-22-37)38-23-15-8-16-24-38/h5-26,33,35,39-41H,4,27-32H2,1-3H3,(H,49,56)(H,50,57)(H,51,58)(H,52,59)(H,53,54)/b26-25+/t35-,39+,40-,41-/m0/s1.

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

ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 830.00 g/mol, XLogP of 5.44, 20 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)-4-methyl-2-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 11377866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).