methyl (2S)-2-[[(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoyl]amino]-3-methylbutanoate

C26H44N6O8 — CID 101197195

About methyl (2S)-2-[[(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoyl]amino]-3-methylbutanoate (PubChem CID 101197195) has the molecular formula C26H44N6O8 and a molecular weight of 568.67 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoyl]amino]-3-methylbutanoate
• PubChem CID: 101197195
• Molecular Formula: C26H44N6O8
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.32
• IUPAC Name: methyl (2S)-2-[[(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoyl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@@H](NC(=O)[C@@H](CCCCN)N(CCNC(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(C)C
• InChI: InChI=1S/C26H44N6O8/c1-16(2)20(23(36)39-7)29-22(35)18(10-8-9-11-27)32(13-12-28-25(38)40-26(4,5)6)19(33)15-31-14-17(3)21(34)30-24(31)37/h14,16,18,20H,8-13,15,27H2,1-7H3,(H,28,38)(H,29,35)(H,30,34,37)/t18-,20+/m1/s1
• InChIKey: DSZRSNLAGDGPKI-QUCCMNQESA-N
• XLogP: 0.01
• TPSA: 194.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoyl]amino]-3-methylbutanoate (CID 101197195) is methyl (2S)-2-[[(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@@H](CCCCN)N(CCNC(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoyl]amino]-3-methylbutanoate?

The InChIKey is DSZRSNLAGDGPKI-QUCCMNQESA-N. The full InChI is InChI=1S/C26H44N6O8/c1-16(2)20(23(36)39-7)29-22(35)18(10-8-9-11-27)32(13-12-28-25(38)40-26(4,5)6)19(33)15-31-14-17(3)21(34)30-24(31)37/h14,16,18,20H,8-13,15,27H2,1-7H3,(H,28,38)(H,29,35)(H,30,34,37)/t18-,20+/m1/s1.

What are the key properties of methyl (2S)-2-[[(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoyl]amino]-3-methylbutanoate has a molecular weight of 568.67 g/mol, XLogP of 0.01, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 101197195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).