(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid

C41H52ClFN6O13 — CID 155609013

About (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid

(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 155609013) has the molecular formula C41H52ClFN6O13 and a molecular weight of 891.35 g/mol. Its IUPAC name is (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 155609013
• Molecular Formula: C41H52ClFN6O13
• Molecular Weight: 891.35 g/mol
• Exact Mass: 890.33
• IUPAC Name: (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid
• SMILES: C[C@H](NC(=O)/C=C/c1ccc(F)cc1Cl)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)O[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)O)C(N)=O
• InChI: InChI=1S/C41H52ClFN6O13/c1-23(46-31(51)17-14-24-13-15-26(43)22-27(24)42)37(55)48-28(36(44)54)16-18-32(52)47-29(38(56)57)12-8-9-21-45-30(50)19-20-33(53)61-35(39(58)59)34(25-10-6-5-7-11-25)49-40(60)62-41(2,3)4/h5-7,10-11,13-15,17,22-23,28-29,34-35H,8-9,12,16,18-21H2,1-4H3,(H2,44,54)(H,45,50)(H,46,51)(H,47,52)(H,48,55)(H,49,60)(H,56,57)(H,58,59)/b17-14+/t23-,28+,29-,34-,35+/m0/s1
• InChIKey: ZKTMKQJKPZJOOH-VZIOJEMMSA-N
• XLogP: 2.65
• TPSA: 298.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.35
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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 (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid (CID 155609013) is (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid is C[C@H](NC(=O)/C=C/c1ccc(F)cc1Cl)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)O[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)O)C(N)=O.

What is the InChIKey of (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid?

The InChIKey is ZKTMKQJKPZJOOH-VZIOJEMMSA-N. The full InChI is InChI=1S/C41H52ClFN6O13/c1-23(46-31(51)17-14-24-13-15-26(43)22-27(24)42)37(55)48-28(36(44)54)16-18-32(52)47-29(38(56)57)12-8-9-21-45-30(50)19-20-33(53)61-35(39(58)59)34(25-10-6-5-7-11-25)49-40(60)62-41(2,3)4/h5-7,10-11,13-15,17,22-23,28-29,34-35H,8-9,12,16,18-21H2,1-4H3,(H2,44,54)(H,45,50)(H,46,51)(H,47,52)(H,48,55)(H,49,60)(H,56,57)(H,58,59)/b17-14+/t23-,28+,29-,34-,35+/m0/s1.

What are the key properties of (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid?

(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 891.35 g/mol, XLogP of 2.65, 24 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 155609013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).