tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C27H35BrN2O4 — CID 86622358

About tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 86622358) has the molecular formula C27H35BrN2O4 and a molecular weight of 531.49 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 86622358
• Molecular Formula: C27H35BrN2O4
• Molecular Weight: 531.49 g/mol
• Exact Mass: 530.18
• IUPAC Name: tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: C=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c2cc(Br)ccc21
• InChI: InChI=1S/C27H35BrN2O4/c1-5-13-33-25-16-22(21-15-19(28)11-12-20(21)25)29-17-24(31)23(14-18-9-7-6-8-10-18)30-26(32)34-27(2,3)4/h5-12,15,22-25,29,31H,1,13-14,16-17H2,2-4H3,(H,30,32)/t22-,23-,24+,25+/m0/s1
• InChIKey: ZGWILCWSJUBEEU-CXSMSNRLSA-N
• XLogP: 5.22
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 86622358) is tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is C=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c2cc(Br)ccc21.

What is the InChIKey of tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is ZGWILCWSJUBEEU-CXSMSNRLSA-N. The full InChI is InChI=1S/C27H35BrN2O4/c1-5-13-33-25-16-22(21-15-19(28)11-12-20(21)25)29-17-24(31)23(14-18-9-7-6-8-10-18)30-26(32)34-27(2,3)4/h5-12,15,22-25,29,31H,1,13-14,16-17H2,2-4H3,(H,30,32)/t22-,23-,24+,25+/m0/s1.

What are the key properties of tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 531.49 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 86622358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).