tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate

C37H47N5O8 — CID 11136202

About tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 11136202) has the molecular formula C37H47N5O8 and a molecular weight of 689.81 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
• PubChem CID: 11136202
• Molecular Formula: C37H47N5O8
• Molecular Weight: 689.81 g/mol
• Exact Mass: 689.34
• IUPAC Name: tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC=O
• InChI: InChI=1S/C37H47N5O8/c1-35(2,3)48-32(45)39-27(18-23-20-41(33(46)49-36(4,5)6)28-16-12-10-14-25(23)28)31(44)40-30(38-22-43)19-24-21-42(34(47)50-37(7,8)9)29-17-13-11-15-26(24)29/h10-17,20-22,27,30H,18-19H2,1-9H3,(H,38,43)(H,39,45)(H,40,44)/t27-,30-/m0/s1
• InChIKey: RZIKXBALNKAENH-FIBWVYCGSA-N
• XLogP: 6.03
• TPSA: 158.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.81
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate (CID 11136202) is tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate is CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC=O.

What is the InChIKey of tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate?

The InChIKey is RZIKXBALNKAENH-FIBWVYCGSA-N. The full InChI is InChI=1S/C37H47N5O8/c1-35(2,3)48-32(45)39-27(18-23-20-41(33(46)49-36(4,5)6)28-16-12-10-14-25(23)28)31(44)40-30(38-22-43)19-24-21-42(34(47)50-37(7,8)9)29-17-13-11-15-26(24)29/h10-17,20-22,27,30H,18-19H2,1-9H3,(H,38,43)(H,39,45)(H,40,44)/t27-,30-/m0/s1.

What are the key properties of tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate?

tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 689.81 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 11136202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).