3-[2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(10S,13S,16R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C58H73FN12O12S2 — CID 59871878

About 3-[2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(10S,13S,16R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(10S,13S,16R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 59871878) has the molecular formula C58H73FN12O12S2 and a molecular weight of 1213.43 g/mol. Its IUPAC name is 3-[2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(10S,13S,16R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(10S,13S,16R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 59871878
• Molecular Formula: C58H73FN12O12S2
• Molecular Weight: 1213.43 g/mol
• Exact Mass: 1212.49
• IUPAC Name: 3-[2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(10S,13S,16R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)C(O)C[C@]2(C)C1(O)C(=O)NCCCCCCC(=O)NC1C(=O)N2C(C(=O)O)=C(CSCCNC(=O)CCC(NC(=O)c3ccc(N(C)Cc4cnc5nc(N)nc(N)c5n4)cc3)C(=O)O)CSC12
• InChI: InChI=1S/C58H73FN12O12S2/c1-30-23-38-37-15-12-33-24-36(72)18-19-55(33,2)57(37,59)40(73)25-56(38,3)58(30,83)53(82)63-20-8-6-5-7-9-42(75)67-44-49(77)71-45(52(80)81)32(29-85-50(44)71)28-84-22-21-62-41(74)17-16-39(51(78)79)66-48(76)31-10-13-35(14-11-31)70(4)27-34-26-64-47-43(65-34)46(60)68-54(61)69-47/h10-11,13-14,18-19,24,26,30,37-40,44,50,73,83H,5-9,12,15-17,20-23,25,27-29H2,1-4H3,(H,62,74)(H,63,82)(H,66,76)(H,67,75)(H,78,79)(H,80,81)(H4,60,61,64,68,69)/t30-,37?,38?,39?,40?,44?,50?,55+,56+,57?,58?/m1/s1
• InChIKey: IIKMLINCXYFJKC-KAZRHYPCSA-N
• XLogP: 3.19
• TPSA: 375.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.43
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(10S,13S,16R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(10S,13S,16R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 59871878) is 3-[2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(10S,13S,16R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(10S,13S,16R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(10S,13S,16R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)C(O)C[C@]2(C)C1(O)C(=O)NCCCCCCC(=O)NC1C(=O)N2C(C(=O)O)=C(CSCCNC(=O)CCC(NC(=O)c3ccc(N(C)Cc4cnc5nc(N)nc(N)c5n4)cc3)C(=O)O)CSC12.

What is the InChIKey of 3-[2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(10S,13S,16R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IIKMLINCXYFJKC-KAZRHYPCSA-N. The full InChI is InChI=1S/C58H73FN12O12S2/c1-30-23-38-37-15-12-33-24-36(72)18-19-55(33,2)57(37,59)40(73)25-56(38,3)58(30,83)53(82)63-20-8-6-5-7-9-42(75)67-44-49(77)71-45(52(80)81)32(29-85-50(44)71)28-84-22-21-62-41(74)17-16-39(51(78)79)66-48(76)31-10-13-35(14-11-31)70(4)27-34-26-64-47-43(65-34)46(60)68-54(61)69-47/h10-11,13-14,18-19,24,26,30,37-40,44,50,73,83H,5-9,12,15-17,20-23,25,27-29H2,1-4H3,(H,62,74)(H,63,82)(H,66,76)(H,67,75)(H,78,79)(H,80,81)(H4,60,61,64,68,69)/t30-,37?,38?,39?,40?,44?,50?,55+,56+,57?,58?/m1/s1.

What are the key properties of 3-[2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(10S,13S,16R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(10S,13S,16R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 1213.43 g/mol, XLogP of 3.19, 24 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[[(10S,13S,16R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]heptanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 59871878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).