tert-butyl 3-[(2R)-3-[[(2R)-1-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-oxopropan-2-yl]-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate

C38H49N5O8 — CID 11061507

About tert-butyl 3-[(2R)-3-[[(2R)-1-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-oxopropan-2-yl]-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2R)-3-[[(2R)-1-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-oxopropan-2-yl]-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 11061507) has the molecular formula C38H49N5O8 and a molecular weight of 703.84 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-3-[[(2R)-1-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-oxopropan-2-yl]-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2R)-3-[[(2R)-1-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-oxopropan-2-yl]-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
• PubChem CID: 11061507
• Molecular Formula: C38H49N5O8
• Molecular Weight: 703.84 g/mol
• Exact Mass: 703.36
• IUPAC Name: tert-butyl 3-[(2R)-3-[[(2R)-1-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-oxopropan-2-yl]-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
• SMILES: CN(C(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OC(C)(C)C)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(N)=O
• InChI: InChI=1S/C38H49N5O8/c1-36(2,3)49-33(46)40-27(19-23-21-42(34(47)50-37(4,5)6)28-17-13-11-15-25(23)28)32(45)41(10)30(31(39)44)20-24-22-43(35(48)51-38(7,8)9)29-18-14-12-16-26(24)29/h11-18,21-22,27,30H,19-20H2,1-10H3,(H2,39,44)(H,40,46)/t27-,30-/m1/s1
• InChIKey: RBAYCMKURNHRRQ-POURPWNDSA-N
• XLogP: 6.15
• TPSA: 164.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.84
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[(2R)-3-[[(2R)-1-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-oxopropan-2-yl]-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate (CID 11061507) is tert-butyl 3-[(2R)-3-[[(2R)-1-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-oxopropan-2-yl]-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate.

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

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

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

The InChIKey is RBAYCMKURNHRRQ-POURPWNDSA-N. The full InChI is InChI=1S/C38H49N5O8/c1-36(2,3)49-33(46)40-27(19-23-21-42(34(47)50-37(4,5)6)28-17-13-11-15-25(23)28)32(45)41(10)30(31(39)44)20-24-22-43(35(48)51-38(7,8)9)29-18-14-12-16-26(24)29/h11-18,21-22,27,30H,19-20H2,1-10H3,(H2,39,44)(H,40,46)/t27-,30-/m1/s1.

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

tert-butyl 3-[(2R)-3-[[(2R)-1-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-oxopropan-2-yl]-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 703.84 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R)-3-[[(2R)-1-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-oxopropan-2-yl]-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 11061507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).