tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate

C27H38BrN3O7 — CID 11250348

About tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 11250348) has the molecular formula C27H38BrN3O7 and a molecular weight of 596.52 g/mol. Its IUPAC name is tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate
• PubChem CID: 11250348
• Molecular Formula: C27H38BrN3O7
• Molecular Weight: 596.52 g/mol
• Exact Mass: 595.19
• IUPAC Name: tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate
• SMILES: COC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2cc(Br)ccc12)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C27H38BrN3O7/c1-15(2)21(30-24(34)37-26(3,4)5)22(32)29-19(23(33)36-9)12-16-14-31(25(35)38-27(6,7)8)20-13-17(28)10-11-18(16)20/h10-11,13-15,19,21H,12H2,1-9H3,(H,29,32)(H,30,34)/t19-,21-/m0/s1
• InChIKey: LDQUKUATQMZXLE-FPOVZHCZSA-N
• XLogP: 4.94
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.52
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate (CID 11250348) is tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate is COC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2cc(Br)ccc12)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate?

The InChIKey is LDQUKUATQMZXLE-FPOVZHCZSA-N. The full InChI is InChI=1S/C27H38BrN3O7/c1-15(2)21(30-24(34)37-26(3,4)5)22(32)29-19(23(33)36-9)12-16-14-31(25(35)38-27(6,7)8)20-13-17(28)10-11-18(16)20/h10-11,13-15,19,21H,12H2,1-9H3,(H,29,32)(H,30,34)/t19-,21-/m0/s1.

What are the key properties of tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate?

tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 596.52 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 11250348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).