N-[(2R)-1-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]-4-[(3S)-4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-3-methyl-4-oxobutanoyl]benzamide;methane

C64H95N7O8 — CID 157284194

About N-[(2R)-1-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]-4-[(3S)-4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-3-methyl-4-oxobutanoyl]benzamide;methane

N-[(2R)-1-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]-4-[(3S)-4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-3-methyl-4-oxobutanoyl]benzamide;methane (PubChem CID 157284194) has the molecular formula C64H95N7O8 and a molecular weight of 1090.50 g/mol. Its IUPAC name is N-[(2R)-1-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]-4-[(3S)-4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-3-methyl-4-oxobutanoyl]benzamide;methane.

Molecular Properties

• Compound Name: N-[(2R)-1-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]-4-[(3S)-4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-3-methyl-4-oxobutanoyl]benzamide;methane
• PubChem CID: 157284194
• Molecular Formula: C64H95N7O8
• Molecular Weight: 1090.50 g/mol
• Exact Mass: 1089.72
• IUPAC Name: N-[(2R)-1-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]-4-[(3S)-4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-3-methyl-4-oxobutanoyl]benzamide;methane
• SMILES: C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@@H](C)CC(=O)c1ccc(C(=O)N[C@H](C)C(=O)N(CCc2ccccc2)CC2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
• InChI: InChI=1S/C63H91N7O8.CH4/c1-13-42(2)56(73)66-55(63(9,10)11)61(78)70-35-21-27-51(70)40-67(36-32-46-22-16-14-17-23-46)58(75)43(3)38-54(72)48-28-30-49(31-29-48)57(74)65-45(5)59(76)68(37-33-47-24-18-15-19-25-47)41-50-26-20-34-69(50)60(77)52(62(6,7)8)39-53(71)44(4)64-12;/h14-19,22-25,28-31,42-45,50-52,55,64H,13,20-21,26-27,32-41H2,1-12H3,(H,65,74)(H,66,73);1H4/t42-,43+,44+,45-,50?,51+,52-,55-;/m1./s1
• InChIKey: BAALRORUXQIMLB-OXXXPNBZSA-N
• XLogP: 8.58
• TPSA: 185.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.50
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]-4-[(3S)-4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-3-methyl-4-oxobutanoyl]benzamide;methane?

The IUPAC name of N-[(2R)-1-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]-4-[(3S)-4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-3-methyl-4-oxobutanoyl]benzamide;methane (CID 157284194) is N-[(2R)-1-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]-4-[(3S)-4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-3-methyl-4-oxobutanoyl]benzamide;methane.

What is the SMILES notation for N-[(2R)-1-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]-4-[(3S)-4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-3-methyl-4-oxobutanoyl]benzamide;methane?

The canonical SMILES for N-[(2R)-1-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]-4-[(3S)-4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-3-methyl-4-oxobutanoyl]benzamide;methane is C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@@H](C)CC(=O)c1ccc(C(=O)N[C@H](C)C(=O)N(CCc2ccccc2)CC2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C.

What is the InChIKey of N-[(2R)-1-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]-4-[(3S)-4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-3-methyl-4-oxobutanoyl]benzamide;methane?

The InChIKey is BAALRORUXQIMLB-OXXXPNBZSA-N. The full InChI is InChI=1S/C63H91N7O8.CH4/c1-13-42(2)56(73)66-55(63(9,10)11)61(78)70-35-21-27-51(70)40-67(36-32-46-22-16-14-17-23-46)58(75)43(3)38-54(72)48-28-30-49(31-29-48)57(74)65-45(5)59(76)68(37-33-47-24-18-15-19-25-47)41-50-26-20-34-69(50)60(77)52(62(6,7)8)39-53(71)44(4)64-12;/h14-19,22-25,28-31,42-45,50-52,55,64H,13,20-21,26-27,32-41H2,1-12H3,(H,65,74)(H,66,73);1H4/t42-,43+,44+,45-,50?,51+,52-,55-;/m1./s1.

What are the key properties of N-[(2R)-1-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]-4-[(3S)-4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-3-methyl-4-oxobutanoyl]benzamide;methane?

N-[(2R)-1-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]-4-[(3S)-4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-3-methyl-4-oxobutanoyl]benzamide;methane has a molecular weight of 1090.50 g/mol, XLogP of 8.58, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]-4-[(3S)-4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-3-methyl-4-oxobutanoyl]benzamide;methane is sourced from PubChem (CID 157284194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).