4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate

C29H44N4O10 — CID 175080930

About 4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate

4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate (PubChem CID 175080930) has the molecular formula C29H44N4O10 and a molecular weight of 608.69 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate
• PubChem CID: 175080930
• Molecular Formula: C29H44N4O10
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.31
• IUPAC Name: 4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate
• SMILES: COC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H44N4O10/c1-28(2,3)42-23(35)16-21(25(37)40-7)32-22(34)17-31-24(36)20(33-27(39)43-29(4,5)6)14-11-15-30-26(38)41-18-19-12-9-8-10-13-19/h8-10,12-13,20-21H,11,14-18H2,1-7H3,(H,30,38)(H,31,36)(H,32,34)(H,33,39)
• InChIKey: XQLFURAGJZCYQA-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 187.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	2.09
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate?

The IUPAC name of 4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate (CID 175080930) is 4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate.

What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate?

The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate is COC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate?

The InChIKey is XQLFURAGJZCYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O10/c1-28(2,3)42-23(35)16-21(25(37)40-7)32-22(34)17-31-24(36)20(33-27(39)43-29(4,5)6)14-11-15-30-26(38)41-18-19-12-9-8-10-13-19/h8-10,12-13,20-21H,11,14-18H2,1-7H3,(H,30,38)(H,31,36)(H,32,34)(H,33,39).

What are the key properties of 4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate?

4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate has a molecular weight of 608.69 g/mol, XLogP of 2.09, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate is sourced from PubChem (CID 175080930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).