butyl (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate

C55H80N14O14 — CID 136960284

About butyl (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate

butyl (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 136960284) has the molecular formula C55H80N14O14 and a molecular weight of 1161.33 g/mol. Its IUPAC name is butyl (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
• PubChem CID: 136960284
• Molecular Formula: C55H80N14O14
• Molecular Weight: 1161.33 g/mol
• Exact Mass: 1160.60
• IUPAC Name: butyl (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
• SMILES: CCCCOC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N\[N+](=O)[O-])NC(=O)CN(C)C(=O)OCc1ccccc1)C(C)C)C(C)CC
• InChI: InChI=1S/C55H80N14O14/c1-8-10-26-82-53(78)35(6)60-49(74)43-19-15-25-68(43)52(77)42(28-38-29-57-32-59-38)63-51(76)46(34(5)9-2)65-48(73)41(27-36-20-22-39(70)23-21-36)62-50(75)45(33(3)4)64-47(72)40(18-14-24-58-54(56)66-69(80)81)61-44(71)30-67(7)55(79)83-31-37-16-12-11-13-17-37/h11-13,16-17,20-23,29,32-35,40-43,45-46,70H,8-10,14-15,18-19,24-28,30-31H2,1-7H3,(H,57,59)(H,60,74)(H,61,71)(H,62,75)(H,63,76)(H,64,72)(H,65,73)(H3,56,58,66)/t34?,35-,40+,41+,42+,43+,45+,46+/m1/s1
• InChIKey: NHYDOYQZRSVOJU-PZXCJKDXSA-N
• XLogP: 1.01
• TPSA: 393.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.33
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate?

The IUPAC name of butyl (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate (CID 136960284) is butyl (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate.

What is the SMILES notation for butyl (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate?

The canonical SMILES for butyl (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate is CCCCOC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N\[N+](=O)[O-])NC(=O)CN(C)C(=O)OCc1ccccc1)C(C)C)C(C)CC.

What is the InChIKey of butyl (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate?

The InChIKey is NHYDOYQZRSVOJU-PZXCJKDXSA-N. The full InChI is InChI=1S/C55H80N14O14/c1-8-10-26-82-53(78)35(6)60-49(74)43-19-15-25-68(43)52(77)42(28-38-29-57-32-59-38)63-51(76)46(34(5)9-2)65-48(73)41(27-36-20-22-39(70)23-21-36)62-50(75)45(33(3)4)64-47(72)40(18-14-24-58-54(56)66-69(80)81)61-44(71)30-67(7)55(79)83-31-37-16-12-11-13-17-37/h11-13,16-17,20-23,29,32-35,40-43,45-46,70H,8-10,14-15,18-19,24-28,30-31H2,1-7H3,(H,57,59)(H,60,74)(H,61,71)(H,62,75)(H,63,76)(H,64,72)(H,65,73)(H3,56,58,66)/t34?,35-,40+,41+,42+,43+,45+,46+/m1/s1.

What are the key properties of butyl (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate?

butyl (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 1161.33 g/mol, XLogP of 1.01, 32 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 136960284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).