(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C41H53N5O8 — CID 10897933

About (2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 10897933) has the molecular formula C41H53N5O8 and a molecular weight of 743.90 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 10897933
• Molecular Formula: C41H53N5O8
• Molecular Weight: 743.90 g/mol
• Exact Mass: 743.39
• IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CC(=O)N[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)C(C)C
• InChI: InChI=1S/C41H53N5O8/c1-27(2)35(37(50)44-32(38(51)52)24-16-17-25-42-39(53)54-40(4,5)6)45-36(49)33(43-28(3)47)26-34(48)46-41(29-18-10-7-11-19-29,30-20-12-8-13-21-30)31-22-14-9-15-23-31/h7-15,18-23,27,32-33,35H,16-17,24-26H2,1-6H3,(H,42,53)(H,43,47)(H,44,50)(H,45,49)(H,46,48)(H,51,52)/t32-,33-,35-/m1/s1
• InChIKey: BFKYJMIZYYPQRH-LRIXUHJYSA-N
• XLogP: 4.39
• TPSA: 192.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.90
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 10897933) is (2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(=O)N[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)C(C)C.

What is the InChIKey of (2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is BFKYJMIZYYPQRH-LRIXUHJYSA-N. The full InChI is InChI=1S/C41H53N5O8/c1-27(2)35(37(50)44-32(38(51)52)24-16-17-25-42-39(53)54-40(4,5)6)45-36(49)33(43-28(3)47)26-34(48)46-41(29-18-10-7-11-19-29,30-20-12-8-13-21-30)31-22-14-9-15-23-31/h7-15,18-23,27,32-33,35H,16-17,24-26H2,1-6H3,(H,42,53)(H,43,47)(H,44,50)(H,45,49)(H,46,48)(H,51,52)/t32-,33-,35-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 743.90 g/mol, XLogP of 4.39, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 10897933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).