(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]oxy-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C59H76N15O26P — CID 169450297

About (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]oxy-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]oxy-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 169450297) has the molecular formula C59H76N15O26P and a molecular weight of 1442.31 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]oxy-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]oxy-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 169450297
• Molecular Formula: C59H76N15O26P
• Molecular Weight: 1442.31 g/mol
• Exact Mass: 1441.48
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]oxy-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• SMILES: COc1ccc2c(CC(=O)NCC(=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](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)O[C@@H](CCCN=C(N)N)C(N)=O)cc(=O)oc2c1
• InChI: InChI=1S/C59H76N15O26P/c1-29(52(83)66-30(2)54(85)71-40(58(89)99-44(51(60)82)9-7-21-64-59(61)62)8-5-6-20-63-38-17-12-34(73(90)91)25-43(38)74(92)93)67-56(87)41(22-32-10-13-35(14-11-32)100-101(94,95)96)72-55(86)39(18-19-48(77)78)70-53(84)31(3)68-57(88)42(27-49(79)80)69-47(76)28-65-46(75)23-33-24-50(81)98-45-26-36(97-4)15-16-37(33)45/h10-17,24-26,29-31,39-42,44,63H,5-9,18-23,27-28H2,1-4H3,(H2,60,82)(H,65,75)(H,66,83)(H,67,87)(H,68,88)(H,69,76)(H,70,84)(H,71,85)(H,72,86)(H,77,78)(H,79,80)(H4,61,62,64)(H2,94,95,96)/t29-,30-,31-,39-,40-,41-,42-,44-/m0/s1
• InChIKey: AJIBAYQWIUEYCR-ZNPVLPMYSA-N
• XLogP: -2.48
• TPSA: 645.70 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 42
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1442.31
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	16
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]oxy-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]oxy-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 169450297) is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]oxy-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]oxy-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]oxy-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is COc1ccc2c(CC(=O)NCC(=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](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)O[C@@H](CCCN=C(N)N)C(N)=O)cc(=O)oc2c1.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]oxy-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is AJIBAYQWIUEYCR-ZNPVLPMYSA-N. The full InChI is InChI=1S/C59H76N15O26P/c1-29(52(83)66-30(2)54(85)71-40(58(89)99-44(51(60)82)9-7-21-64-59(61)62)8-5-6-20-63-38-17-12-34(73(90)91)25-43(38)74(92)93)67-56(87)41(22-32-10-13-35(14-11-32)100-101(94,95)96)72-55(86)39(18-19-48(77)78)70-53(84)31(3)68-57(88)42(27-49(79)80)69-47(76)28-65-46(75)23-33-24-50(81)98-45-26-36(97-4)15-16-37(33)45/h10-17,24-26,29-31,39-42,44,63H,5-9,18-23,27-28H2,1-4H3,(H2,60,82)(H,65,75)(H,66,83)(H,67,87)(H,68,88)(H,69,76)(H,70,84)(H,71,85)(H,72,86)(H,77,78)(H,79,80)(H4,61,62,64)(H2,94,95,96)/t29-,30-,31-,39-,40-,41-,42-,44-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]oxy-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]oxy-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1442.31 g/mol, XLogP of -2.48, 42 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]oxy-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 169450297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).