2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

C28H47N5O9 — CID 58605094

About 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (PubChem CID 58605094) has the molecular formula C28H47N5O9 and a molecular weight of 597.71 g/mol. Its IUPAC name is 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
• PubChem CID: 58605094
• Molecular Formula: C28H47N5O9
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.34
• IUPAC Name: 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
• SMILES: CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C28H47N5O9/c1-8-10-18(23(36)26(39)29-13-20(34)35)30-24(37)19-11-9-12-33(19)27(40)22(17(6)7)31-25(38)21(16(4)5)32-28(41)42-14-15(2)3/h15-19,21-22H,8-14H2,1-7H3,(H,29,39)(H,30,37)(H,31,38)(H,32,41)(H,34,35)/t18?,19-,21-,22-/m0/s1
• InChIKey: CKPDOMHNWPQRDE-IXWRAZNESA-N
• XLogP: 0.58
• TPSA: 200.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

The IUPAC name of 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (CID 58605094) is 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

The InChIKey is CKPDOMHNWPQRDE-IXWRAZNESA-N. The full InChI is InChI=1S/C28H47N5O9/c1-8-10-18(23(36)26(39)29-13-20(34)35)30-24(37)19-11-9-12-33(19)27(40)22(17(6)7)31-25(38)21(16(4)5)32-28(41)42-14-15(2)3/h15-19,21-22H,8-14H2,1-7H3,(H,29,39)(H,30,37)(H,31,38)(H,32,41)(H,34,35)/t18?,19-,21-,22-/m0/s1.

What are the key properties of 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid has a molecular weight of 597.71 g/mol, XLogP of 0.58, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is sourced from PubChem (CID 58605094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).