Tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C₃₁H₄₀ClN₅O₆ — CID 154664738

About Tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

Tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 154664738) has the molecular formula C₃₁H₄₀ClN₅O₆ and a molecular weight of 614.14 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 154664738
• Molecular Formula: C₃₁H₄₀ClN₅O₆
• Molecular Weight: 614.14 g/mol
• Exact Mass: 613.27
• IUPAC Name: tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1nc2c3c(cc(OCc4ccc(NC(=O)[C@H](C)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc4)c2o1)NCC3CCl
• InChI: InChI=1S/C31H40ClN5O6/c1-16(2)25(37-30(40)43-31(5,6)7)29(39)34-17(3)28(38)36-21-10-8-19(9-11-21)15-41-23-12-22-24(20(13-32)14-33-22)26-27(23)42-18(4)35-26/h8-12,16-17,20,25,33H,13-15H2,1-7H3,(H,34,39)(H,36,38)(H,37,40)/t17-,20?,25?/m0/s1
• InChIKey: RKEAVGADGXWRJL-IWRKGLGBSA-N
• XLogP: 5.46
• TPSA: 143.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.14
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of Tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 154664738) is tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for Tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1nc2c3c(cc(OCc4ccc(NC(=O)[C@H](C)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc4)c2o1)NCC3CCl.

What is the InChIKey of Tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RKEAVGADGXWRJL-IWRKGLGBSA-N. The full InChI is InChI=1S/C31H40ClN5O6/c1-16(2)25(37-30(40)43-31(5,6)7)29(39)34-17(3)28(38)36-21-10-8-19(9-11-21)15-41-23-12-22-24(20(13-32)14-33-22)26-27(23)42-18(4)35-26/h8-12,16-17,20,25,33H,13-15H2,1-7H3,(H,34,39)(H,36,38)(H,37,40)/t17-,20?,25?/m0/s1.

What are the key properties of Tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

Tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 614.14 g/mol, XLogP of 5.46, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 154664738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154664738 — identifiers, structure, computed properties (public domain)

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