methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-formamido-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H56N8O5 — CID 88529337

About methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-formamido-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-formamido-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 88529337) has the molecular formula C43H56N8O5 and a molecular weight of 764.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-formamido-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-formamido-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 88529337
• Molecular Formula: C43H56N8O5
• Molecular Weight: 764.97 g/mol
• Exact Mass: 764.44
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-formamido-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NCC(c2ccc3c(-c4cccc(C5CN=C(CCCCNC(=O)[C@@H](NC=O)C(C)C)N5)c4)cccc3c2)N1)C(C)C
• InChI: InChI=1S/C43H56N8O5/c1-26(2)38(47-25-52)41(53)44-19-7-6-16-37-45-23-34(48-37)30-13-8-11-28(21-30)32-14-9-12-29-22-31(17-18-33(29)32)35-24-46-40(49-35)36-15-10-20-51(36)42(54)39(27(3)4)50-43(55)56-5/h8-9,11-14,17-18,21-22,25-27,34-36,38-39H,6-7,10,15-16,19-20,23-24H2,1-5H3,(H,44,53)(H,45,48)(H,46,49)(H,47,52)(H,50,55)/t34?,35?,36-,38-,39-/m0/s1
• InChIKey: SDHIBSIXPICDHT-UOEKKNGDSA-N
• XLogP: 5.02
• TPSA: 165.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.97
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-formamido-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-formamido-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 88529337) is methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-formamido-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-formamido-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-formamido-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NCC(c2ccc3c(-c4cccc(C5CN=C(CCCCNC(=O)[C@@H](NC=O)C(C)C)N5)c4)cccc3c2)N1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-formamido-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SDHIBSIXPICDHT-UOEKKNGDSA-N. The full InChI is InChI=1S/C43H56N8O5/c1-26(2)38(47-25-52)41(53)44-19-7-6-16-37-45-23-34(48-37)30-13-8-11-28(21-30)32-14-9-12-29-22-31(17-18-33(29)32)35-24-46-40(49-35)36-15-10-20-51(36)42(54)39(27(3)4)50-43(55)56-5/h8-9,11-14,17-18,21-22,25-27,34-36,38-39H,6-7,10,15-16,19-20,23-24H2,1-5H3,(H,44,53)(H,45,48)(H,46,49)(H,47,52)(H,50,55)/t34?,35?,36-,38-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-formamido-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-formamido-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 764.97 g/mol, XLogP of 5.02, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-formamido-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88529337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).