methyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(1-prop-2-enylindol-3-yl)propanoylamino]hexanoyl]amino]pent-4-enoate

C31H44N4O6 — CID 101408577

About methyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(1-prop-2-enylindol-3-yl)propanoylamino]hexanoyl]amino]pent-4-enoate

methyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(1-prop-2-enylindol-3-yl)propanoylamino]hexanoyl]amino]pent-4-enoate (PubChem CID 101408577) has the molecular formula C31H44N4O6 and a molecular weight of 568.72 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(1-prop-2-enylindol-3-yl)propanoylamino]hexanoyl]amino]pent-4-enoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(1-prop-2-enylindol-3-yl)propanoylamino]hexanoyl]amino]pent-4-enoate
• PubChem CID: 101408577
• Molecular Formula: C31H44N4O6
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.33
• IUPAC Name: methyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(1-prop-2-enylindol-3-yl)propanoylamino]hexanoyl]amino]pent-4-enoate
• SMILES: C=CC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCc1cn(CC=C)c2ccccc12)C(=O)OC
• InChI: InChI=1S/C31H44N4O6/c1-7-13-25(29(38)40-6)34-28(37)24(15-11-12-19-32-30(39)41-31(3,4)5)33-27(36)18-17-22-21-35(20-8-2)26-16-10-9-14-23(22)26/h7-10,14,16,21,24-25H,1-2,11-13,15,17-20H2,3-6H3,(H,32,39)(H,33,36)(H,34,37)/t24-,25-/m0/s1
• InChIKey: TUKKMTQQVAWTPT-DQEYMECFSA-N
• XLogP: 4.17
• TPSA: 127.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(1-prop-2-enylindol-3-yl)propanoylamino]hexanoyl]amino]pent-4-enoate?

The IUPAC name of methyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(1-prop-2-enylindol-3-yl)propanoylamino]hexanoyl]amino]pent-4-enoate (CID 101408577) is methyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(1-prop-2-enylindol-3-yl)propanoylamino]hexanoyl]amino]pent-4-enoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(1-prop-2-enylindol-3-yl)propanoylamino]hexanoyl]amino]pent-4-enoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(1-prop-2-enylindol-3-yl)propanoylamino]hexanoyl]amino]pent-4-enoate is C=CC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCc1cn(CC=C)c2ccccc12)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(1-prop-2-enylindol-3-yl)propanoylamino]hexanoyl]amino]pent-4-enoate?

The InChIKey is TUKKMTQQVAWTPT-DQEYMECFSA-N. The full InChI is InChI=1S/C31H44N4O6/c1-7-13-25(29(38)40-6)34-28(37)24(15-11-12-19-32-30(39)41-31(3,4)5)33-27(36)18-17-22-21-35(20-8-2)26-16-10-9-14-23(22)26/h7-10,14,16,21,24-25H,1-2,11-13,15,17-20H2,3-6H3,(H,32,39)(H,33,36)(H,34,37)/t24-,25-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(1-prop-2-enylindol-3-yl)propanoylamino]hexanoyl]amino]pent-4-enoate?

methyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(1-prop-2-enylindol-3-yl)propanoylamino]hexanoyl]amino]pent-4-enoate has a molecular weight of 568.72 g/mol, XLogP of 4.17, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(1-prop-2-enylindol-3-yl)propanoylamino]hexanoyl]amino]pent-4-enoate is sourced from PubChem (CID 101408577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).