benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C54H65N9O13 — CID 11981604

About benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 11981604) has the molecular formula C54H65N9O13 and a molecular weight of 1048.16 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
• PubChem CID: 11981604
• Molecular Formula: C54H65N9O13
• Molecular Weight: 1048.16 g/mol
• Exact Mass: 1047.47
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C54H65N9O13/c1-8-35(4)48(60-53(69)76-54(5,6)7)51(67)55-29-47(64)57-43(27-39-30-61(33-56-39)45-24-21-40(62(70)71)28-46(45)63(72)73)50(66)58-42(25-34(2)3)49(65)59-44(52(68)75-32-38-17-13-10-14-18-38)26-36-19-22-41(23-20-36)74-31-37-15-11-9-12-16-37/h9-24,28,30,33-35,42-44,48H,8,25-27,29,31-32H2,1-7H3,(H,55,67)(H,57,64)(H,58,66)(H,59,65)(H,60,69)/t35-,42-,43-,44-,48-/m0/s1
• InChIKey: IFWBHMJOOYPMJX-VMUPCGKOSA-N
• XLogP: 6.35
• TPSA: 294.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.16
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 11981604) is benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?

The InChIKey is IFWBHMJOOYPMJX-VMUPCGKOSA-N. The full InChI is InChI=1S/C54H65N9O13/c1-8-35(4)48(60-53(69)76-54(5,6)7)51(67)55-29-47(64)57-43(27-39-30-61(33-56-39)45-24-21-40(62(70)71)28-46(45)63(72)73)50(66)58-42(25-34(2)3)49(65)59-44(52(68)75-32-38-17-13-10-14-18-38)26-36-19-22-41(23-20-36)74-31-37-15-11-9-12-16-37/h9-24,28,30,33-35,42-44,48H,8,25-27,29,31-32H2,1-7H3,(H,55,67)(H,57,64)(H,58,66)(H,59,65)(H,60,69)/t35-,42-,43-,44-,48-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?

benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 1048.16 g/mol, XLogP of 6.35, 26 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 11981604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).