benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate

C27H40N4O9 — CID 102113692

About benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate

benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate (PubChem CID 102113692) has the molecular formula C27H40N4O9 and a molecular weight of 564.64 g/mol. Its IUPAC name is benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
• PubChem CID: 102113692
• Molecular Formula: C27H40N4O9
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.28
• IUPAC Name: benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)CNC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H40N4O9/c1-26(2,3)39-23(35)16-29-24(36)19(12-13-22(34)38-17-18-10-8-7-9-11-18)31-21(33)15-28-20(32)14-30-25(37)40-27(4,5)6/h7-11,19H,12-17H2,1-6H3,(H,28,32)(H,29,36)(H,30,37)(H,31,33)/t19-/m0/s1
• InChIKey: UJCCGIHMRMHIQI-IBGZPJMESA-N
• XLogP: 1.09
• TPSA: 178.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate?

The IUPAC name of benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate (CID 102113692) is benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate.

What is the SMILES notation for benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate?

The canonical SMILES for benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate is CC(C)(C)OC(=O)CNC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C.

What is the InChIKey of benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate?

The InChIKey is UJCCGIHMRMHIQI-IBGZPJMESA-N. The full InChI is InChI=1S/C27H40N4O9/c1-26(2,3)39-23(35)16-29-24(36)19(12-13-22(34)38-17-18-10-8-7-9-11-18)31-21(33)15-28-20(32)14-30-25(37)40-27(4,5)6/h7-11,19H,12-17H2,1-6H3,(H,28,32)(H,29,36)(H,30,37)(H,31,33)/t19-/m0/s1.

What are the key properties of benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate?

benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate has a molecular weight of 564.64 g/mol, XLogP of 1.09, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 102113692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).