methyl N-[(2S)-1-[2-[4-[4-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H51N7O6 — CID 58490320

About methyl N-[(2S)-1-[2-[4-[4-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[4-[4-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58490320) has the molecular formula C41H51N7O6 and a molecular weight of 737.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[4-[4-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[4-[4-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58490320
• Molecular Formula: C41H51N7O6
• Molecular Weight: 737.90 g/mol
• Exact Mass: 737.39
• IUPAC Name: methyl N-[(2S)-1-[2-[4-[4-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C41H51N7O6/c1-24(2)36(45-35(50)23-49)39(51)48-19-7-9-34(48)38-43-22-32(44-38)29-16-14-27(15-17-29)26-10-12-28(13-11-26)30-20-31(42-21-30)33-8-6-18-47(33)40(52)37(25(3)4)46-41(53)54-5/h10-17,21-22,24-25,33-34,36-37,49H,6-9,18-20,23H2,1-5H3,(H,43,44)(H,45,50)(H,46,53)/t33?,34?,36-,37-/m0/s1
• InChIKey: PHDJLNGXSVNWRZ-VARGTYSTSA-N
• XLogP: 5.10
• TPSA: 169.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.90
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[2-[4-[4-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58490320) is methyl N-[(2S)-1-[2-[4-[4-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[2-[4-[4-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3)cc2)C1)C(C)C.

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

The InChIKey is PHDJLNGXSVNWRZ-VARGTYSTSA-N. The full InChI is InChI=1S/C41H51N7O6/c1-24(2)36(45-35(50)23-49)39(51)48-19-7-9-34(48)38-43-22-32(44-38)29-16-14-27(15-17-29)26-10-12-28(13-11-26)30-20-31(42-21-30)33-8-6-18-47(33)40(52)37(25(3)4)46-41(53)54-5/h10-17,21-22,24-25,33-34,36-37,49H,6-9,18-20,23H2,1-5H3,(H,43,44)(H,45,50)(H,46,53)/t33?,34?,36-,37-/m0/s1.

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

methyl N-[(2S)-1-[2-[4-[4-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 737.90 g/mol, XLogP of 5.10, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[4-[4-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58490320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).