(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-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]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-6-[[2-(2,4-dinitrophenyl)acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

C70H91N15O27 — CID 172653401

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-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]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-6-[[2-(2,4-dinitrophenyl)acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-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]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-6-[[2-(2,4-dinitrophenyl)acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 172653401) has the molecular formula C70H91N15O27 and a molecular weight of 1574.58 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-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]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-6-[[2-(2,4-dinitrophenyl)acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-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]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-6-[[2-(2,4-dinitrophenyl)acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 172653401
• Molecular Formula: C70H91N15O27
• Molecular Weight: 1574.58 g/mol
• Exact Mass: 1573.62
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-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]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-6-[[2-(2,4-dinitrophenyl)acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: COc1ccc2c(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCNC(=O)Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(N)=O)C(C)C)cc(=O)oc2c1
• InChI: InChI=1S/C70H91N15O27/c1-34(2)24-46(79-68(104)48(31-53(71)87)82-70(106)60(35(3)4)83-64(100)45(20-22-57(92)93)78-69(105)50(33-86)75-55(89)27-39-28-59(96)112-52-30-41(111-6)17-18-42(39)52)66(102)81-49(32-58(94)95)65(101)74-36(5)62(98)77-44(19-21-56(90)91)63(99)80-47(25-37-12-8-7-9-13-37)67(103)76-43(61(72)97)14-10-11-23-73-54(88)26-38-15-16-40(84(107)108)29-51(38)85(109)110/h7-9,12-13,15-18,28-30,34-36,43-50,60,86H,10-11,14,19-27,31-33H2,1-6H3,(H2,71,87)(H2,72,97)(H,73,88)(H,74,101)(H,75,89)(H,76,103)(H,77,98)(H,78,105)(H,79,104)(H,80,99)(H,81,102)(H,82,106)(H,83,100)(H,90,91)(H,92,93)(H,94,95)/t36-,43-,44-,45-,46-,47-,48-,49-,50-,60-/m0/s1
• InChIKey: SCBWNXJMRAYHIS-SKLRZJKESA-N
• XLogP: -2.94
• TPSA: 664.13 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 48
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1574.58
LogP ≤ 5	-2.94
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 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-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]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-6-[[2-(2,4-dinitrophenyl)acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-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]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-6-[[2-(2,4-dinitrophenyl)acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 172653401) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-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]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-6-[[2-(2,4-dinitrophenyl)acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-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]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-6-[[2-(2,4-dinitrophenyl)acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-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]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-6-[[2-(2,4-dinitrophenyl)acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is COc1ccc2c(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCNC(=O)Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(N)=O)C(C)C)cc(=O)oc2c1.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-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]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-6-[[2-(2,4-dinitrophenyl)acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is SCBWNXJMRAYHIS-SKLRZJKESA-N. The full InChI is InChI=1S/C70H91N15O27/c1-34(2)24-46(79-68(104)48(31-53(71)87)82-70(106)60(35(3)4)83-64(100)45(20-22-57(92)93)78-69(105)50(33-86)75-55(89)27-39-28-59(96)112-52-30-41(111-6)17-18-42(39)52)66(102)81-49(32-58(94)95)65(101)74-36(5)62(98)77-44(19-21-56(90)91)63(99)80-47(25-37-12-8-7-9-13-37)67(103)76-43(61(72)97)14-10-11-23-73-54(88)26-38-15-16-40(84(107)108)29-51(38)85(109)110/h7-9,12-13,15-18,28-30,34-36,43-50,60,86H,10-11,14,19-27,31-33H2,1-6H3,(H2,71,87)(H2,72,97)(H,73,88)(H,74,101)(H,75,89)(H,76,103)(H,77,98)(H,78,105)(H,79,104)(H,80,99)(H,81,102)(H,82,106)(H,83,100)(H,90,91)(H,92,93)(H,94,95)/t36-,43-,44-,45-,46-,47-,48-,49-,50-,60-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-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]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-6-[[2-(2,4-dinitrophenyl)acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-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]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-6-[[2-(2,4-dinitrophenyl)acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1574.58 g/mol, XLogP of -2.94, 48 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-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]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-6-[[2-(2,4-dinitrophenyl)acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 172653401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).