methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H63FN10O13 — CID 87501976

About methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 87501976) has the molecular formula C50H63FN10O13 and a molecular weight of 1031.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 87501976
• Molecular Formula: C50H63FN10O13
• Molecular Weight: 1031.11 g/mol
• Exact Mass: 1030.46
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)c([N+](=O)[O-])c3)N2c2ccc(N3CCOCC3)c(F)c2)cc1[N+](=O)[O-])C(C)C
• InChI: InChI=1S/C50H63FN10O13/c1-28(2)43(54-49(66)72-5)47(64)57-19-7-9-39(57)45(62)52-34-14-11-30(25-41(34)60(68)69)36-17-18-37(59(36)32-13-16-38(33(51)27-32)56-21-23-74-24-22-56)31-12-15-35(42(26-31)61(70)71)53-46(63)40-10-8-20-58(40)48(65)44(29(3)4)55-50(67)73-6/h11-16,25-29,36-37,39-40,43-44H,7-10,17-24H2,1-6H3,(H,52,62)(H,53,63)(H,54,66)(H,55,67)/t36-,37-,39+,40+,43+,44+/m1/s1
• InChIKey: ZMYNNGCNSOFRMP-YDWSYBHVSA-N
• XLogP: 6.18
• TPSA: 277.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.11
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 87501976) is methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)c([N+](=O)[O-])c3)N2c2ccc(N3CCOCC3)c(F)c2)cc1[N+](=O)[O-])C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZMYNNGCNSOFRMP-YDWSYBHVSA-N. The full InChI is InChI=1S/C50H63FN10O13/c1-28(2)43(54-49(66)72-5)47(64)57-19-7-9-39(57)45(62)52-34-14-11-30(25-41(34)60(68)69)36-17-18-37(59(36)32-13-16-38(33(51)27-32)56-21-23-74-24-22-56)31-12-15-35(42(26-31)61(70)71)53-46(63)40-10-8-20-58(40)48(65)44(29(3)4)55-50(67)73-6/h11-16,25-29,36-37,39-40,43-44H,7-10,17-24H2,1-6H3,(H,52,62)(H,53,63)(H,54,66)(H,55,67)/t36-,37-,39+,40+,43+,44+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1031.11 g/mol, XLogP of 6.18, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 87501976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).