1-[(2S,5S)-5-[[(2R)-2-(carboxymethyl)-4-[1-[3-[2-[2-[3-(2-methyl-3,4-dioxocyclobuten-1-yl)propoxy]ethoxy]ethoxy]propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-[(2S,4R,5R)-4-[(2R,4S,5R)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-oxoheptanoyl]pyrrolidine-2-carboxylic acid

C54H83FN6O23 — CID 159220328

About 1-[(2S,5S)-5-[[(2R)-2-(carboxymethyl)-4-[1-[3-[2-[2-[3-(2-methyl-3,4-dioxocyclobuten-1-yl)propoxy]ethoxy]ethoxy]propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-[(2S,4R,5R)-4-[(2R,4S,5R)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-oxoheptanoyl]pyrrolidine-2-carboxylic acid

1-[(2S,5S)-5-[[(2R)-2-(carboxymethyl)-4-[1-[3-[2-[2-[3-(2-methyl-3,4-dioxocyclobuten-1-yl)propoxy]ethoxy]ethoxy]propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-[(2S,4R,5R)-4-[(2R,4S,5R)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-oxoheptanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 159220328) has the molecular formula C54H83FN6O23 and a molecular weight of 1203.27 g/mol. Its IUPAC name is 1-[(2S,5S)-5-[[(2R)-2-(carboxymethyl)-4-[1-[3-[2-[2-[3-(2-methyl-3,4-dioxocyclobuten-1-yl)propoxy]ethoxy]ethoxy]propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-[(2S,4R,5R)-4-[(2R,4S,5R)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-oxoheptanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S,5S)-5-[[(2R)-2-(carboxymethyl)-4-[1-[3-[2-[2-[3-(2-methyl-3,4-dioxocyclobuten-1-yl)propoxy]ethoxy]ethoxy]propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-[(2S,4R,5R)-4-[(2R,4S,5R)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-oxoheptanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 159220328
• Molecular Formula: C54H83FN6O23
• Molecular Weight: 1203.27 g/mol
• Exact Mass: 1202.55
• IUPAC Name: 1-[(2S,5S)-5-[[(2R)-2-(carboxymethyl)-4-[1-[3-[2-[2-[3-(2-methyl-3,4-dioxocyclobuten-1-yl)propoxy]ethoxy]ethoxy]propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-[(2S,4R,5R)-4-[(2R,4S,5R)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-oxoheptanoyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1c(CCCOCCOCCOCCC(=O)N2CCCC2C(=O)C[C@H](CC(=O)O)C(=O)N[C@H](C(=O)CC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)O)C(C)O[C@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CF)[C@H](O)[C@H](O)C3O)C2C)c(=O)c1=O
• InChI: InChI=1S/C54H83FN6O23/c1-27-32(43(69)42(27)68)9-7-16-78-18-20-80-21-19-79-17-12-39(65)60-14-5-10-33(60)35(63)23-31(24-40(66)67)49(74)59-41(36(64)22-30(8-4-13-58-54(56)57)50(75)61-15-6-11-34(61)51(76)77)29(3)81-52-28(2)48(45(71)38(26-62)83-52)84-53-47(73)46(72)44(70)37(25-55)82-53/h28-31,33-34,37-38,41,44-48,52-53,62,70-73H,4-26H2,1-3H3,(H,59,74)(H,66,67)(H,76,77)(H4,56,57,58)/t28?,29?,30?,31-,33?,34?,37?,38?,41+,44+,45+,46+,47?,48-,52+,53+/m1/s1
• InChIKey: KDZFLVRLVAEWTK-JLVVIZGWSA-N
• XLogP: -3.52
• TPSA: 442.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.27
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-5-[[(2R)-2-(carboxymethyl)-4-[1-[3-[2-[2-[3-(2-methyl-3,4-dioxocyclobuten-1-yl)propoxy]ethoxy]ethoxy]propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-[(2S,4R,5R)-4-[(2R,4S,5R)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-oxoheptanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[(2S,5S)-5-[[(2R)-2-(carboxymethyl)-4-[1-[3-[2-[2-[3-(2-methyl-3,4-dioxocyclobuten-1-yl)propoxy]ethoxy]ethoxy]propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-[(2S,4R,5R)-4-[(2R,4S,5R)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-oxoheptanoyl]pyrrolidine-2-carboxylic acid (CID 159220328) is 1-[(2S,5S)-5-[[(2R)-2-(carboxymethyl)-4-[1-[3-[2-[2-[3-(2-methyl-3,4-dioxocyclobuten-1-yl)propoxy]ethoxy]ethoxy]propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-[(2S,4R,5R)-4-[(2R,4S,5R)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-oxoheptanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[(2S,5S)-5-[[(2R)-2-(carboxymethyl)-4-[1-[3-[2-[2-[3-(2-methyl-3,4-dioxocyclobuten-1-yl)propoxy]ethoxy]ethoxy]propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-[(2S,4R,5R)-4-[(2R,4S,5R)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-oxoheptanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[(2S,5S)-5-[[(2R)-2-(carboxymethyl)-4-[1-[3-[2-[2-[3-(2-methyl-3,4-dioxocyclobuten-1-yl)propoxy]ethoxy]ethoxy]propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-[(2S,4R,5R)-4-[(2R,4S,5R)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-oxoheptanoyl]pyrrolidine-2-carboxylic acid is Cc1c(CCCOCCOCCOCCC(=O)N2CCCC2C(=O)C[C@H](CC(=O)O)C(=O)N[C@H](C(=O)CC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)O)C(C)O[C@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CF)[C@H](O)[C@H](O)C3O)C2C)c(=O)c1=O.

What is the InChIKey of 1-[(2S,5S)-5-[[(2R)-2-(carboxymethyl)-4-[1-[3-[2-[2-[3-(2-methyl-3,4-dioxocyclobuten-1-yl)propoxy]ethoxy]ethoxy]propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-[(2S,4R,5R)-4-[(2R,4S,5R)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-oxoheptanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is KDZFLVRLVAEWTK-JLVVIZGWSA-N. The full InChI is InChI=1S/C54H83FN6O23/c1-27-32(43(69)42(27)68)9-7-16-78-18-20-80-21-19-79-17-12-39(65)60-14-5-10-33(60)35(63)23-31(24-40(66)67)49(74)59-41(36(64)22-30(8-4-13-58-54(56)57)50(75)61-15-6-11-34(61)51(76)77)29(3)81-52-28(2)48(45(71)38(26-62)83-52)84-53-47(73)46(72)44(70)37(25-55)82-53/h28-31,33-34,37-38,41,44-48,52-53,62,70-73H,4-26H2,1-3H3,(H,59,74)(H,66,67)(H,76,77)(H4,56,57,58)/t28?,29?,30?,31-,33?,34?,37?,38?,41+,44+,45+,46+,47?,48-,52+,53+/m1/s1.

What are the key properties of 1-[(2S,5S)-5-[[(2R)-2-(carboxymethyl)-4-[1-[3-[2-[2-[3-(2-methyl-3,4-dioxocyclobuten-1-yl)propoxy]ethoxy]ethoxy]propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-[(2S,4R,5R)-4-[(2R,4S,5R)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-oxoheptanoyl]pyrrolidine-2-carboxylic acid?

1-[(2S,5S)-5-[[(2R)-2-(carboxymethyl)-4-[1-[3-[2-[2-[3-(2-methyl-3,4-dioxocyclobuten-1-yl)propoxy]ethoxy]ethoxy]propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-[(2S,4R,5R)-4-[(2R,4S,5R)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-oxoheptanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1203.27 g/mol, XLogP of -3.52, 36 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5S)-5-[[(2R)-2-(carboxymethyl)-4-[1-[3-[2-[2-[3-(2-methyl-3,4-dioxocyclobuten-1-yl)propoxy]ethoxy]ethoxy]propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-[(2S,4R,5R)-4-[(2R,4S,5R)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-oxoheptanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159220328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).