methyl (2S)-5-[2-[[5-[(2R,4R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate

C49H69F3N11O10PS2 — CID 136501913

About methyl (2S)-5-[2-[[5-[(2R,4R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate

methyl (2S)-5-[2-[[5-[(2R,4R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate (PubChem CID 136501913) has the molecular formula C49H69F3N11O10PS2 and a molecular weight of 1124.26 g/mol. Its IUPAC name is methyl (2S)-5-[2-[[5-[(2R,4R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-[2-[[5-[(2R,4R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate
• PubChem CID: 136501913
• Molecular Formula: C49H69F3N11O10PS2
• Molecular Weight: 1124.26 g/mol
• Exact Mass: 1123.44
• IUPAC Name: methyl (2S)-5-[2-[[5-[(2R,4R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate
• SMILES: [C-]#[N+]CCOP(O[C@@H]1C[C@@H](CC)N(C(=O)CCC(C)(C)SSCCNC(=O)CC[C@H](NC(=O)c2ccc(N(Cc3cnc4nc(NC(=O)C(C)C)[nH]c(=O)c4n3)C(=O)C(F)(F)F)cc2)C(=O)OC)C1)N(C(C)C)C(C)C
• InChI: InChI=1S/C49H69F3N11O10PS2/c1-12-34-25-36(73-74(72-23-21-53-10)63(30(4)5)31(6)7)28-61(34)39(65)19-20-48(8,9)76-75-24-22-54-38(64)18-17-37(45(69)71-11)57-43(67)32-13-15-35(16-14-32)62(46(70)49(50,51)52)27-33-26-55-41-40(56-33)44(68)60-47(58-41)59-42(66)29(2)3/h13-16,26,29-31,34,36-37H,12,17-25,27-28H2,1-9,11H3,(H,54,64)(H,57,67)(H2,55,58,59,60,66,68)/t34-,36-,37+,74?/m1/s1
• InChIKey: IKUHLSDCDFENCN-ZLBSBQCZSA-N
• XLogP: 7.19
• TPSA: 251.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.26
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[2-[[5-[(2R,4R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate?

The IUPAC name of methyl (2S)-5-[2-[[5-[(2R,4R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate (CID 136501913) is methyl (2S)-5-[2-[[5-[(2R,4R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl (2S)-5-[2-[[5-[(2R,4R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate?

The canonical SMILES for methyl (2S)-5-[2-[[5-[(2R,4R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate is [C-]#[N+]CCOP(O[C@@H]1C[C@@H](CC)N(C(=O)CCC(C)(C)SSCCNC(=O)CC[C@H](NC(=O)c2ccc(N(Cc3cnc4nc(NC(=O)C(C)C)[nH]c(=O)c4n3)C(=O)C(F)(F)F)cc2)C(=O)OC)C1)N(C(C)C)C(C)C.

What is the InChIKey of methyl (2S)-5-[2-[[5-[(2R,4R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate?

The InChIKey is IKUHLSDCDFENCN-ZLBSBQCZSA-N. The full InChI is InChI=1S/C49H69F3N11O10PS2/c1-12-34-25-36(73-74(72-23-21-53-10)63(30(4)5)31(6)7)28-61(34)39(65)19-20-48(8,9)76-75-24-22-54-38(64)18-17-37(45(69)71-11)57-43(67)32-13-15-35(16-14-32)62(46(70)49(50,51)52)27-33-26-55-41-40(56-33)44(68)60-47(58-41)59-42(66)29(2)3/h13-16,26,29-31,34,36-37H,12,17-25,27-28H2,1-9,11H3,(H,54,64)(H,57,67)(H2,55,58,59,60,66,68)/t34-,36-,37+,74?/m1/s1.

What are the key properties of methyl (2S)-5-[2-[[5-[(2R,4R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate?

methyl (2S)-5-[2-[[5-[(2R,4R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate has a molecular weight of 1124.26 g/mol, XLogP of 7.19, 28 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-[2-[[5-[(2R,4R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 136501913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).