methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C31H41N5O6 — CID 173484441

About methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 173484441) has the molecular formula C31H41N5O6 and a molecular weight of 579.70 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 173484441
• Molecular Formula: C31H41N5O6
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.31
• IUPAC Name: methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: COC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)c1ccccc1
• InChI: InChI=1S/C31H41N5O6/c1-31(2,3)42-30(40)33-17-11-10-16-24(29(39)41-4)35-27(37)25(18-21-19-34-23-15-9-8-14-22(21)23)36-28(38)26(32)20-12-6-5-7-13-20/h5-9,12-15,19,24-26,34H,10-11,16-18,32H2,1-4H3,(H,33,40)(H,35,37)(H,36,38)/t24-,25-,26+/m1/s1
• InChIKey: MVLULFFLSSSRIU-CYXNTTPDSA-N
• XLogP: 3.25
• TPSA: 164.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	5
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 methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 173484441) is methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)c1ccccc1.

What is the InChIKey of methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is MVLULFFLSSSRIU-CYXNTTPDSA-N. The full InChI is InChI=1S/C31H41N5O6/c1-31(2,3)42-30(40)33-17-11-10-16-24(29(39)41-4)35-27(37)25(18-21-19-34-23-15-9-8-14-22(21)23)36-28(38)26(32)20-12-6-5-7-13-20/h5-9,12-15,19,24-26,34H,10-11,16-18,32H2,1-4H3,(H,33,40)(H,35,37)(H,36,38)/t24-,25-,26+/m1/s1.

What are the key properties of methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 579.70 g/mol, XLogP of 3.25, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 173484441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).