(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[[3-[2-[[(2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carbonyl]amino]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid

C49H56FN9O7S2 — CID 89241946

About (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[[3-[2-[[(2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carbonyl]amino]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[[3-[2-[[(2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carbonyl]amino]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid (PubChem CID 89241946) has the molecular formula C49H56FN9O7S2 and a molecular weight of 966.17 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[[3-[2-[[(2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carbonyl]amino]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[[3-[2-[[(2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carbonyl]amino]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid
• PubChem CID: 89241946
• Molecular Formula: C49H56FN9O7S2
• Molecular Weight: 966.17 g/mol
• Exact Mass: 965.37
• IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[[3-[2-[[(2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carbonyl]amino]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid
• SMILES: C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]23O[C@]13C(=O)NCCSCc1cccc(CSCC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)c1
• InChI: InChI=1S/C49H56FN9O7S2/c1-27-19-36-35-12-9-31-21-34(60)13-15-46(31,2)48(35,50)38(61)22-47(36)49(27,66-47)44(65)53-16-18-68-26-29-6-4-5-28(20-29)25-67-17-14-37(43(63)64)56-42(62)30-7-10-33(11-8-30)59(3)24-32-23-54-41-39(55-32)40(51)57-45(52)58-41/h4-8,10-11,13,15,20-21,23,27,35-38,61H,9,12,14,16-19,22,24-26H2,1-3H3,(H,53,65)(H,56,62)(H,63,64)(H4,51,52,54,57,58)/t27-,35?,36+,37+,38+,46+,47-,48+,49+/m1/s1
• InChIKey: JGARQIYGYJMUFP-UXELSQHVSA-N
• XLogP: 5.19
• TPSA: 252.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	966.17
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[[3-[2-[[(2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carbonyl]amino]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid?

The IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[[3-[2-[[(2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carbonyl]amino]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid (CID 89241946) is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[[3-[2-[[(2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carbonyl]amino]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[[3-[2-[[(2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carbonyl]amino]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[[3-[2-[[(2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carbonyl]amino]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid is C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]23O[C@]13C(=O)NCCSCc1cccc(CSCC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[[3-[2-[[(2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carbonyl]amino]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid?

The InChIKey is JGARQIYGYJMUFP-UXELSQHVSA-N. The full InChI is InChI=1S/C49H56FN9O7S2/c1-27-19-36-35-12-9-31-21-34(60)13-15-46(31,2)48(35,50)38(61)22-47(36)49(27,66-47)44(65)53-16-18-68-26-29-6-4-5-28(20-29)25-67-17-14-37(43(63)64)56-42(62)30-7-10-33(11-8-30)59(3)24-32-23-54-41-39(55-32)40(51)57-45(52)58-41/h4-8,10-11,13,15,20-21,23,27,35-38,61H,9,12,14,16-19,22,24-26H2,1-3H3,(H,53,65)(H,56,62)(H,63,64)(H4,51,52,54,57,58)/t27-,35?,36+,37+,38+,46+,47-,48+,49+/m1/s1.

What are the key properties of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[[3-[2-[[(2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carbonyl]amino]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid?

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[[3-[2-[[(2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carbonyl]amino]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid has a molecular weight of 966.17 g/mol, XLogP of 5.19, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[[3-[2-[[(2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carbonyl]amino]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 89241946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).