(2R)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylacetyl)amino]methyl]phenyl]methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;methane

C57H84N6O6 — CID 157287164

About (2R)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylacetyl)amino]methyl]phenyl]methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;methane

(2R)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylacetyl)amino]methyl]phenyl]methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;methane (PubChem CID 157287164) has the molecular formula C57H84N6O6 and a molecular weight of 949.34 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylacetyl)amino]methyl]phenyl]methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;methane.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylacetyl)amino]methyl]phenyl]methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;methane
• PubChem CID: 157287164
• Molecular Formula: C57H84N6O6
• Molecular Weight: 949.34 g/mol
• Exact Mass: 948.65
• IUPAC Name: (2R)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylacetyl)amino]methyl]phenyl]methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;methane
• SMILES: C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(Cc1ccc(CN(C[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C(=O)Cc2ccccc2)cc1)C(=O)Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C56H80N6O6.CH4/c1-11-39(2)52(66)58-51(56(7,8)9)54(68)62-31-19-25-46(62)38-60(50(65)33-42-22-16-13-17-23-42)36-44-28-26-43(27-29-44)35-59(49(64)32-41-20-14-12-15-21-41)37-45-24-18-30-61(45)53(67)47(55(4,5)6)34-48(63)40(3)57-10;/h12-17,20-23,26-29,39-40,45-47,51,57H,11,18-19,24-25,30-38H2,1-10H3,(H,58,66);1H4/t39-,40+,45+,46+,47-,51-;/m1./s1
• InChIKey: BAJGVWXMXQLTQR-PIXGBTBHSA-N
• XLogP: 8.25
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.34
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylacetyl)amino]methyl]phenyl]methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;methane?

The IUPAC name of (2R)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylacetyl)amino]methyl]phenyl]methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;methane (CID 157287164) is (2R)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylacetyl)amino]methyl]phenyl]methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;methane.

What is the SMILES notation for (2R)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylacetyl)amino]methyl]phenyl]methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;methane?

The canonical SMILES for (2R)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylacetyl)amino]methyl]phenyl]methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;methane is C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(Cc1ccc(CN(C[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C(=O)Cc2ccccc2)cc1)C(=O)Cc1ccccc1)C(C)(C)C.

What is the InChIKey of (2R)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylacetyl)amino]methyl]phenyl]methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;methane?

The InChIKey is BAJGVWXMXQLTQR-PIXGBTBHSA-N. The full InChI is InChI=1S/C56H80N6O6.CH4/c1-11-39(2)52(66)58-51(56(7,8)9)54(68)62-31-19-25-46(62)38-60(50(65)33-42-22-16-13-17-23-42)36-44-28-26-43(27-29-44)35-59(49(64)32-41-20-14-12-15-21-41)37-45-24-18-30-61(45)53(67)47(55(4,5)6)34-48(63)40(3)57-10;/h12-17,20-23,26-29,39-40,45-47,51,57H,11,18-19,24-25,30-38H2,1-10H3,(H,58,66);1H4/t39-,40+,45+,46+,47-,51-;/m1./s1.

What are the key properties of (2R)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylacetyl)amino]methyl]phenyl]methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;methane?

(2R)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylacetyl)amino]methyl]phenyl]methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;methane has a molecular weight of 949.34 g/mol, XLogP of 8.25, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylacetyl)amino]methyl]phenyl]methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;methane is sourced from PubChem (CID 157287164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).