methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate

C38H49N3O10 — CID 59897184

About methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate

methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate (PubChem CID 59897184) has the molecular formula C38H49N3O10 and a molecular weight of 707.82 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate
• PubChem CID: 59897184
• Molecular Formula: C38H49N3O10
• Molecular Weight: 707.82 g/mol
• Exact Mass: 707.34
• IUPAC Name: methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate
• SMILES: CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)OC)c(-c2c(OC(C)C)c(=O)c2=O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H49N3O10/c1-8-9-13-18-39-35(45)27(40-36(46)28(20-24-14-11-10-12-15-24)41-37(47)51-38(4,5)6)21-25-16-17-29(49-22-30(42)48-7)26(19-25)31-32(43)33(44)34(31)50-23(2)3/h10-12,14-17,19,23,27-28H,8-9,13,18,20-22H2,1-7H3,(H,39,45)(H,40,46)(H,41,47)/t27-,28-/m0/s1
• InChIKey: HTAJHBZVPIBMSY-NSOVKSMOSA-N
• XLogP: 3.76
• TPSA: 175.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.82
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate (CID 59897184) is methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate is CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)OC)c(-c2c(OC(C)C)c(=O)c2=O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate?

The InChIKey is HTAJHBZVPIBMSY-NSOVKSMOSA-N. The full InChI is InChI=1S/C38H49N3O10/c1-8-9-13-18-39-35(45)27(40-36(46)28(20-24-14-11-10-12-15-24)41-37(47)51-38(4,5)6)21-25-16-17-29(49-22-30(42)48-7)26(19-25)31-32(43)33(44)34(31)50-23(2)3/h10-12,14-17,19,23,27-28H,8-9,13,18,20-22H2,1-7H3,(H,39,45)(H,40,46)(H,41,47)/t27-,28-/m0/s1.

What are the key properties of methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate?

methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate has a molecular weight of 707.82 g/mol, XLogP of 3.76, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate is sourced from PubChem (CID 59897184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).