4-[2-[[2-[[2-[[4-amino-2-[[2-[[4-carboxy-2-[[3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-[[1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

C68H89N15O26 — CID 171369912

About 4-[2-[[2-[[2-[[4-amino-2-[[2-[[4-carboxy-2-[[3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-[[1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

4-[2-[[2-[[2-[[4-amino-2-[[2-[[4-carboxy-2-[[3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-[[1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 171369912) has the molecular formula C68H89N15O26 and a molecular weight of 1532.54 g/mol. Its IUPAC name is 4-[2-[[2-[[2-[[4-amino-2-[[2-[[4-carboxy-2-[[3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-[[1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-[[2-[[4-amino-2-[[2-[[4-carboxy-2-[[3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-[[1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 171369912
• Molecular Formula: C68H89N15O26
• Molecular Weight: 1532.54 g/mol
• Exact Mass: 1531.61
• IUPAC Name: 4-[2-[[2-[[2-[[4-amino-2-[[2-[[4-carboxy-2-[[3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-[[1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: COc1ccc2c(CC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc3ccccc3)C(=O)NC(CCCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(N)=O)C(C)C)cc(=O)oc2c1
• InChI: InChI=1S/C68H89N15O26/c1-33(2)24-45(77-66(101)47(30-52(69)85)80-68(103)58(34(3)4)81-62(97)44(20-22-55(89)90)76-67(102)49(32-84)73-53(86)26-37-27-57(93)109-51-29-39(108-6)16-17-40(37)51)64(99)79-48(31-56(91)92)63(98)72-35(5)60(95)75-43(19-21-54(87)88)61(96)78-46(25-36-12-8-7-9-13-36)65(100)74-42(59(70)94)14-10-11-23-71-41-18-15-38(82(104)105)28-50(41)83(106)107/h7-9,12-13,15-18,27-29,33-35,42-49,58,71,84H,10-11,14,19-26,30-32H2,1-6H3,(H2,69,85)(H2,70,94)(H,72,98)(H,73,86)(H,74,100)(H,75,95)(H,76,102)(H,77,101)(H,78,96)(H,79,99)(H,80,103)(H,81,97)(H,87,88)(H,89,90)(H,91,92)
• InChIKey: OWUYBLXUXZOXPL-UHFFFAOYSA-N
• XLogP: -2.19
• TPSA: 647.06 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 47
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.54
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 4-[2-[[2-[[2-[[4-amino-2-[[2-[[4-carboxy-2-[[3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-[[1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[2-[[2-[[2-[[4-amino-2-[[2-[[4-carboxy-2-[[3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-[[1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 171369912) is 4-[2-[[2-[[2-[[4-amino-2-[[2-[[4-carboxy-2-[[3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-[[1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[2-[[2-[[2-[[4-amino-2-[[2-[[4-carboxy-2-[[3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-[[1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[2-[[2-[[2-[[4-amino-2-[[2-[[4-carboxy-2-[[3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-[[1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is COc1ccc2c(CC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc3ccccc3)C(=O)NC(CCCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(N)=O)C(C)C)cc(=O)oc2c1.

What is the InChIKey of 4-[2-[[2-[[2-[[4-amino-2-[[2-[[4-carboxy-2-[[3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-[[1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is OWUYBLXUXZOXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H89N15O26/c1-33(2)24-45(77-66(101)47(30-52(69)85)80-68(103)58(34(3)4)81-62(97)44(20-22-55(89)90)76-67(102)49(32-84)73-53(86)26-37-27-57(93)109-51-29-39(108-6)16-17-40(37)51)64(99)79-48(31-56(91)92)63(98)72-35(5)60(95)75-43(19-21-54(87)88)61(96)78-46(25-36-12-8-7-9-13-36)65(100)74-42(59(70)94)14-10-11-23-71-41-18-15-38(82(104)105)28-50(41)83(106)107/h7-9,12-13,15-18,27-29,33-35,42-49,58,71,84H,10-11,14,19-26,30-32H2,1-6H3,(H2,69,85)(H2,70,94)(H,72,98)(H,73,86)(H,74,100)(H,75,95)(H,76,102)(H,77,101)(H,78,96)(H,79,99)(H,80,103)(H,81,97)(H,87,88)(H,89,90)(H,91,92).

What are the key properties of 4-[2-[[2-[[2-[[4-amino-2-[[2-[[4-carboxy-2-[[3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-[[1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

4-[2-[[2-[[2-[[4-amino-2-[[2-[[4-carboxy-2-[[3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-[[1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1532.54 g/mol, XLogP of -2.19, 47 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-[[2-[[4-amino-2-[[2-[[4-carboxy-2-[[3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-[[1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 171369912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).