methyl (2S)-3-[[3-[4-[1-[3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropyl]cyclopropyl]butylamino]-3-oxopropyl]disulfanyl]-2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]propanoate

C55H78F3N12O11PS2 — CID 162600699

About methyl (2S)-3-[[3-[4-[1-[3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropyl]cyclopropyl]butylamino]-3-oxopropyl]disulfanyl]-2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]propanoate

methyl (2S)-3-[[3-[4-[1-[3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropyl]cyclopropyl]butylamino]-3-oxopropyl]disulfanyl]-2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]propanoate (PubChem CID 162600699) has the molecular formula C55H78F3N12O11PS2 and a molecular weight of 1235.40 g/mol. Its IUPAC name is methyl (2S)-3-[[3-[4-[1-[3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropyl]cyclopropyl]butylamino]-3-oxopropyl]disulfanyl]-2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[[3-[4-[1-[3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropyl]cyclopropyl]butylamino]-3-oxopropyl]disulfanyl]-2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]propanoate
• PubChem CID: 162600699
• Molecular Formula: C55H78F3N12O11PS2
• Molecular Weight: 1235.40 g/mol
• Exact Mass: 1234.50
• IUPAC Name: methyl (2S)-3-[[3-[4-[1-[3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropyl]cyclopropyl]butylamino]-3-oxopropyl]disulfanyl]-2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]propanoate
• SMILES: COC(=O)[C@@H](CSSCCC(=O)NCCCCC1(CCC(=O)N2CCC(OP(OCCC#N)N(C(C)C)C(C)C)C2)CC1)NC(=O)CC[C@@H](C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C55H78F3N12O11PS2/c1-34(2)48(74)66-53-65-47-46(50(76)67-53)63-39(30-61-47)31-69(52(78)55(56,57)58)40-15-13-38(14-16-40)49(75)62-37(7)12-17-44(72)64-42(51(77)79-8)33-84-83-29-20-43(71)60-26-10-9-21-54(23-24-54)22-18-45(73)68-27-19-41(32-68)81-82(80-28-11-25-59)70(35(3)4)36(5)6/h13-16,30,34-37,41-42H,9-12,17-24,26-29,31-33H2,1-8H3,(H,60,71)(H,62,75)(H,64,72)(H2,61,65,66,67,74,76)/t37-,41?,42-,82?/m1/s1
• InChIKey: XPYXLKMZSVXOEI-GIQNRRPXSA-N
• XLogP: 7.47
• TPSA: 300.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.40
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-3-[[3-[4-[1-[3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropyl]cyclopropyl]butylamino]-3-oxopropyl]disulfanyl]-2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-[[3-[4-[1-[3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropyl]cyclopropyl]butylamino]-3-oxopropyl]disulfanyl]-2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]propanoate (CID 162600699) is methyl (2S)-3-[[3-[4-[1-[3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropyl]cyclopropyl]butylamino]-3-oxopropyl]disulfanyl]-2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[[3-[4-[1-[3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropyl]cyclopropyl]butylamino]-3-oxopropyl]disulfanyl]-2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-[[3-[4-[1-[3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropyl]cyclopropyl]butylamino]-3-oxopropyl]disulfanyl]-2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]propanoate is COC(=O)[C@@H](CSSCCC(=O)NCCCCC1(CCC(=O)N2CCC(OP(OCCC#N)N(C(C)C)C(C)C)C2)CC1)NC(=O)CC[C@@H](C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.

What is the InChIKey of methyl (2S)-3-[[3-[4-[1-[3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropyl]cyclopropyl]butylamino]-3-oxopropyl]disulfanyl]-2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]propanoate?

The InChIKey is XPYXLKMZSVXOEI-GIQNRRPXSA-N. The full InChI is InChI=1S/C55H78F3N12O11PS2/c1-34(2)48(74)66-53-65-47-46(50(76)67-53)63-39(30-61-47)31-69(52(78)55(56,57)58)40-15-13-38(14-16-40)49(75)62-37(7)12-17-44(72)64-42(51(77)79-8)33-84-83-29-20-43(71)60-26-10-9-21-54(23-24-54)22-18-45(73)68-27-19-41(32-68)81-82(80-28-11-25-59)70(35(3)4)36(5)6/h13-16,30,34-37,41-42H,9-12,17-24,26-29,31-33H2,1-8H3,(H,60,71)(H,62,75)(H,64,72)(H2,61,65,66,67,74,76)/t37-,41?,42-,82?/m1/s1.

What are the key properties of methyl (2S)-3-[[3-[4-[1-[3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropyl]cyclopropyl]butylamino]-3-oxopropyl]disulfanyl]-2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]propanoate?

methyl (2S)-3-[[3-[4-[1-[3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropyl]cyclopropyl]butylamino]-3-oxopropyl]disulfanyl]-2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]propanoate has a molecular weight of 1235.40 g/mol, XLogP of 7.47, 34 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[[3-[4-[1-[3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropyl]cyclopropyl]butylamino]-3-oxopropyl]disulfanyl]-2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]propanoate is sourced from PubChem (CID 162600699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).