[4-[[(2R)-9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methyl-4-oxononanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

C61H96Cl2N10O12S — CID 157307558

About [4-[[(2R)-9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methyl-4-oxononanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

[4-[[(2R)-9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methyl-4-oxononanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (PubChem CID 157307558) has the molecular formula C61H96Cl2N10O12S and a molecular weight of 1264.47 g/mol. Its IUPAC name is [4-[[(2R)-9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methyl-4-oxononanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R)-9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methyl-4-oxononanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• PubChem CID: 157307558
• Molecular Formula: C61H96Cl2N10O12S
• Molecular Weight: 1264.47 g/mol
• Exact Mass: 1262.63
• IUPAC Name: [4-[[(2R)-9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methyl-4-oxononanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)CCCCCNc2nc(Cl)nc(Cl)n2)cc1)C(C)C
• InChI: InChI=1S/C61H96Cl2N10O12S/c1-15-38(8)53(50(84-14)33-51(76)73-29-19-21-48(73)40(10)41(11)55(78)66-47(30-35(2)3)56(79)70-86(82,83)45-26-27-45)71(12)57(80)46(36(4)5)32-49(75)52(37(6)7)72(13)61(81)85-34-42-22-24-43(25-23-42)65-54(77)39(9)31-44(74)20-17-16-18-28-64-60-68-58(62)67-59(63)69-60/h22-25,35-41,45-48,50,52-53H,15-21,26-34H2,1-14H3,(H,65,77)(H,66,78)(H,70,79)(H,64,67,68,69)/t38-,39+,40+,41+,46-,47-,48-,50+,52-,53-/m0/s1
• InChIKey: BCQWUDPJPRYSQO-QACROREUSA-N
• XLogP: 8.89
• TPSA: 285.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.47
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methyl-4-oxononanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R)-9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methyl-4-oxononanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (CID 157307558) is [4-[[(2R)-9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methyl-4-oxononanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R)-9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methyl-4-oxononanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R)-9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methyl-4-oxononanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)CCCCCNc2nc(Cl)nc(Cl)n2)cc1)C(C)C.

What is the InChIKey of [4-[[(2R)-9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methyl-4-oxononanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The InChIKey is BCQWUDPJPRYSQO-QACROREUSA-N. The full InChI is InChI=1S/C61H96Cl2N10O12S/c1-15-38(8)53(50(84-14)33-51(76)73-29-19-21-48(73)40(10)41(11)55(78)66-47(30-35(2)3)56(79)70-86(82,83)45-26-27-45)71(12)57(80)46(36(4)5)32-49(75)52(37(6)7)72(13)61(81)85-34-42-22-24-43(25-23-42)65-54(77)39(9)31-44(74)20-17-16-18-28-64-60-68-58(62)67-59(63)69-60/h22-25,35-41,45-48,50,52-53H,15-21,26-34H2,1-14H3,(H,65,77)(H,66,78)(H,70,79)(H,64,67,68,69)/t38-,39+,40+,41+,46-,47-,48-,50+,52-,53-/m0/s1.

What are the key properties of [4-[[(2R)-9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methyl-4-oxononanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

[4-[[(2R)-9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methyl-4-oxononanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate has a molecular weight of 1264.47 g/mol, XLogP of 8.89, 36 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methyl-4-oxononanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 157307558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).