benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate

C30H46N4O7 — CID 175914456

About benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate

benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate (PubChem CID 175914456) has the molecular formula C30H46N4O7 and a molecular weight of 574.72 g/mol. Its IUPAC name is benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate.

Molecular Properties

• Compound Name: benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate
• PubChem CID: 175914456
• Molecular Formula: C30H46N4O7
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.34
• IUPAC Name: benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate
• SMILES: CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H46N4O7/c1-19(2)16-22(28(38)40-18-21-12-9-8-10-13-21)32-24(35)17-31-26(36)23-14-11-15-34(23)27(37)25(20(3)4)33-29(39)41-30(5,6)7/h8-10,12-13,19-20,22-23,25H,11,14-18H2,1-7H3,(H,31,36)(H,32,35)(H,33,39)/t22-,23+,25-/m1/s1
• InChIKey: KUFVVEWXLLPNPB-GIFXNVAJSA-N
• XLogP: 2.92
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate?

The IUPAC name of benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate (CID 175914456) is benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate.

What is the SMILES notation for benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate?

The canonical SMILES for benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate is CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate?

The InChIKey is KUFVVEWXLLPNPB-GIFXNVAJSA-N. The full InChI is InChI=1S/C30H46N4O7/c1-19(2)16-22(28(38)40-18-21-12-9-8-10-13-21)32-24(35)17-31-26(36)23-14-11-15-34(23)27(37)25(20(3)4)33-29(39)41-30(5,6)7/h8-10,12-13,19-20,22-23,25H,11,14-18H2,1-7H3,(H,31,36)(H,32,35)(H,33,39)/t22-,23+,25-/m1/s1.

What are the key properties of benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate?

benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate has a molecular weight of 574.72 g/mol, XLogP of 2.92, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate is sourced from PubChem (CID 175914456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).