benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-[4-oxo-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]butanoyl]amino]-2-oxoethyl]-N-methylcarbamate;dihydrobromide

C97H103Br2N15O13 — CID 139747113

About benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-[4-oxo-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]butanoyl]amino]-2-oxoethyl]-N-methylcarbamate;dihydrobromide

benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-[4-oxo-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]butanoyl]amino]-2-oxoethyl]-N-methylcarbamate;dihydrobromide (PubChem CID 139747113) has the molecular formula C97H103Br2N15O13 and a molecular weight of 1846.79 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-[4-oxo-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]butanoyl]amino]-2-oxoethyl]-N-methylcarbamate;dihydrobromide.

Molecular Properties

• Compound Name: benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-[4-oxo-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]butanoyl]amino]-2-oxoethyl]-N-methylcarbamate;dihydrobromide
• PubChem CID: 139747113
• Molecular Formula: C97H103Br2N15O13
• Molecular Weight: 1846.79 g/mol
• Exact Mass: 1843.62
• IUPAC Name: benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-[4-oxo-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]butanoyl]amino]-2-oxoethyl]-N-methylcarbamate;dihydrobromide
• SMILES: Br.Br.CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCCN)N(C(=O)CCC(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C97H101N15O13.2BrH/c1-63(2)55-80(93(119)101-57-84(114)99-53-54-100-86(116)59-110(3)96(122)124-61-65-27-13-6-14-28-65)109-94(120)81(56-64-25-11-5-12-26-64)108-85(115)58-102-95(121)82(37-23-24-52-98)112(88(118)60-111(4)97(123)125-62-66-29-15-7-16-30-66)87(117)51-50-83(113)103-71-40-38-70(39-41-71)92-78-48-46-76(106-78)90(68-33-19-9-20-34-68)74-44-42-72(104-74)89(67-31-17-8-18-32-67)73-43-45-75(105-73)91(69-35-21-10-22-36-69)77-47-49-79(92)107-77;;/h5-22,25-36,38-49,63,80-82,104,107H,23-24,37,50-62,98H2,1-4H3,(H,99,114)(H,100,116)(H,101,119)(H,102,121)(H,103,113)(H,108,115)(H,109,120);2*1H/b89-72-,89-73-,90-74-,90-76-,91-75-,91-77-,92-78-,92-79-;;/t80-,81-,82-;;/m0../s1
• InChIKey: YEDRYWUHVVXPNA-OKXDNCQGSA-N
• XLogP: 13.31
• TPSA: 383.54 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1846.79
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-[4-oxo-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]butanoyl]amino]-2-oxoethyl]-N-methylcarbamate;dihydrobromide?

The IUPAC name of benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-[4-oxo-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]butanoyl]amino]-2-oxoethyl]-N-methylcarbamate;dihydrobromide (CID 139747113) is benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-[4-oxo-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]butanoyl]amino]-2-oxoethyl]-N-methylcarbamate;dihydrobromide.

What is the SMILES notation for benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-[4-oxo-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]butanoyl]amino]-2-oxoethyl]-N-methylcarbamate;dihydrobromide?

The canonical SMILES for benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-[4-oxo-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]butanoyl]amino]-2-oxoethyl]-N-methylcarbamate;dihydrobromide is Br.Br.CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCCN)N(C(=O)CCC(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-[4-oxo-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]butanoyl]amino]-2-oxoethyl]-N-methylcarbamate;dihydrobromide?

The InChIKey is YEDRYWUHVVXPNA-OKXDNCQGSA-N. The full InChI is InChI=1S/C97H101N15O13.2BrH/c1-63(2)55-80(93(119)101-57-84(114)99-53-54-100-86(116)59-110(3)96(122)124-61-65-27-13-6-14-28-65)109-94(120)81(56-64-25-11-5-12-26-64)108-85(115)58-102-95(121)82(37-23-24-52-98)112(88(118)60-111(4)97(123)125-62-66-29-15-7-16-30-66)87(117)51-50-83(113)103-71-40-38-70(39-41-71)92-78-48-46-76(106-78)90(68-33-19-9-20-34-68)74-44-42-72(104-74)89(67-31-17-8-18-32-67)73-43-45-75(105-73)91(69-35-21-10-22-36-69)77-47-49-79(92)107-77;;/h5-22,25-36,38-49,63,80-82,104,107H,23-24,37,50-62,98H2,1-4H3,(H,99,114)(H,100,116)(H,101,119)(H,102,121)(H,103,113)(H,108,115)(H,109,120);2*1H/b89-72-,89-73-,90-74-,90-76-,91-75-,91-77-,92-78-,92-79-;;/t80-,81-,82-;;/m0../s1.

What are the key properties of benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-[4-oxo-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]butanoyl]amino]-2-oxoethyl]-N-methylcarbamate;dihydrobromide?

benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-[4-oxo-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]butanoyl]amino]-2-oxoethyl]-N-methylcarbamate;dihydrobromide has a molecular weight of 1846.79 g/mol, XLogP of 13.31, 37 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-[4-oxo-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]butanoyl]amino]-2-oxoethyl]-N-methylcarbamate;dihydrobromide is sourced from PubChem (CID 139747113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).