methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate

C31H48N4O10 — CID 95369699

About methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate (PubChem CID 95369699) has the molecular formula C31H48N4O10 and a molecular weight of 636.74 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate
• PubChem CID: 95369699
• Molecular Formula: C31H48N4O10
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.34
• IUPAC Name: methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H48N4O10/c1-18(2)15-23(27(39)42-10)34-24(36)17-32-25(37)19(3)33-26(38)22(35-28(40)44-30(4,5)6)16-20-11-13-21(14-12-20)43-29(41)45-31(7,8)9/h11-14,18-19,22-23H,15-17H2,1-10H3,(H,32,37)(H,33,38)(H,34,36)(H,35,40)/t19-,22-,23-/m0/s1
• InChIKey: XPIKJJTYHJXRKY-VJBMBRPKSA-N
• XLogP: 2.76
• TPSA: 187.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate?

The IUPAC name of methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate (CID 95369699) is methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate.

What is the SMILES notation for methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate?

The canonical SMILES for methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate?

The InChIKey is XPIKJJTYHJXRKY-VJBMBRPKSA-N. The full InChI is InChI=1S/C31H48N4O10/c1-18(2)15-23(27(39)42-10)34-24(36)17-32-25(37)19(3)33-26(38)22(35-28(40)44-30(4,5)6)16-20-11-13-21(14-12-20)43-29(41)45-31(7,8)9/h11-14,18-19,22-23H,15-17H2,1-10H3,(H,32,37)(H,33,38)(H,34,36)(H,35,40)/t19-,22-,23-/m0/s1.

What are the key properties of methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate?

methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate has a molecular weight of 636.74 g/mol, XLogP of 2.76, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate is sourced from PubChem (CID 95369699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).