tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate

C33H52N2O7 — CID 53340747

About tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate

tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate (PubChem CID 53340747) has the molecular formula C33H52N2O7 and a molecular weight of 588.79 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate
• PubChem CID: 53340747
• Molecular Formula: C33H52N2O7
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.38
• IUPAC Name: tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate
• SMILES: COCCCOc1ccc2c(c1NC(=O)C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C)CCC2
• InChI: InChI=1S/C33H52N2O7/c1-20(2)23(17-26(34-32(38)42-33(5,6)7)28-19-25(21(3)4)31(37)41-28)18-29(36)35-30-24-12-9-11-22(24)13-14-27(30)40-16-10-15-39-8/h13-14,20-21,23,25-26,28H,9-12,15-19H2,1-8H3,(H,34,38)(H,35,36)/t23-,25+,26+,28-/m1/s1
• InChIKey: YNERAHRBZSKFIY-IFDOYJJGSA-N
• XLogP: 6.06
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate (CID 53340747) is tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate is COCCCOc1ccc2c(c1NC(=O)C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C)CCC2.

What is the InChIKey of tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate?

The InChIKey is YNERAHRBZSKFIY-IFDOYJJGSA-N. The full InChI is InChI=1S/C33H52N2O7/c1-20(2)23(17-26(34-32(38)42-33(5,6)7)28-19-25(21(3)4)31(37)41-28)18-29(36)35-30-24-12-9-11-22(24)13-14-27(30)40-16-10-15-39-8/h13-14,20-21,23,25-26,28H,9-12,15-19H2,1-8H3,(H,34,38)(H,35,36)/t23-,25+,26+,28-/m1/s1.

What are the key properties of tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate?

tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate has a molecular weight of 588.79 g/mol, XLogP of 6.06, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate is sourced from PubChem (CID 53340747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).