2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid

C21H39N5O7 — CID 162358423

About 2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid (PubChem CID 162358423) has the molecular formula C21H39N5O7 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid
• PubChem CID: 162358423
• Molecular Formula: C21H39N5O7
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.28
• IUPAC Name: 2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H39N5O7/c1-13(2)10-15(26-20(32)33-21(3,4)5)19(31)25-14(8-6-7-9-22)18(30)24-11-16(27)23-12-17(28)29/h13-15H,6-12,22H2,1-5H3,(H,23,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29)/t14-,15+/m1/s1
• InChIKey: JECASYBNKQXUJN-CABCVRRESA-N
• XLogP: -0.14
• TPSA: 188.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid (CID 162358423) is 2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid?

The InChIKey is JECASYBNKQXUJN-CABCVRRESA-N. The full InChI is InChI=1S/C21H39N5O7/c1-13(2)10-15(26-20(32)33-21(3,4)5)19(31)25-14(8-6-7-9-22)18(30)24-11-16(27)23-12-17(28)29/h13-15H,6-12,22H2,1-5H3,(H,23,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29)/t14-,15+/m1/s1.

What are the key properties of 2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid?

2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 473.57 g/mol, XLogP of -0.14, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 162358423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).