benzyl N-[(2S)-1-[[(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-propan-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]carbamate

C29H45N3O5Si — CID 10816345

About benzyl N-[(2S)-1-[[(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-propan-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-propan-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10816345) has the molecular formula C29H45N3O5Si and a molecular weight of 543.78 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-propan-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-propan-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 10816345
• Molecular Formula: C29H45N3O5Si
• Molecular Weight: 543.78 g/mol
• Exact Mass: 543.31
• IUPAC Name: benzyl N-[(2S)-1-[[(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-propan-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)C1=C(NC(=O)[C@H](C)NC(=O)OCc2ccccc2)C(=O)N2[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@H]2C1
• InChI: InChI=1S/C29H45N3O5Si/c1-19(2)24-16-22-14-15-23(18-37-38(7,8)29(4,5)6)32(22)27(34)25(24)31-26(33)20(3)30-28(35)36-17-21-12-10-9-11-13-21/h9-13,19-20,22-23H,14-18H2,1-8H3,(H,30,35)(H,31,33)/t20-,22-,23-/m0/s1
• InChIKey: QDGNMQPWFIKZQY-PMVMPFDFSA-N
• XLogP: 5.11
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.78
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-propan-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-propan-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]carbamate (CID 10816345) is benzyl N-[(2S)-1-[[(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-propan-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-propan-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-propan-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)C1=C(NC(=O)[C@H](C)NC(=O)OCc2ccccc2)C(=O)N2[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@H]2C1.

What is the InChIKey of benzyl N-[(2S)-1-[[(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-propan-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is QDGNMQPWFIKZQY-PMVMPFDFSA-N. The full InChI is InChI=1S/C29H45N3O5Si/c1-19(2)24-16-22-14-15-23(18-37-38(7,8)29(4,5)6)32(22)27(34)25(24)31-26(33)20(3)30-28(35)36-17-21-12-10-9-11-13-21/h9-13,19-20,22-23H,14-18H2,1-8H3,(H,30,35)(H,31,33)/t20-,22-,23-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-propan-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-propan-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 543.78 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-propan-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10816345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).