tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C31H39N5O5 — CID 59976034

About tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 59976034) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 59976034
• Molecular Formula: C31H39N5O5
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.30
• IUPAC Name: tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C2Cc3ccccc3C2)cn1
• InChI: InChI=1S/C31H39N5O5/c1-30(2,3)41-29(39)35-31(4,5)28(38)33-25(19-40-18-21-11-7-6-8-12-21)27(37)34-26-17-36(20-32-26)24-15-22-13-9-10-14-23(22)16-24/h6-14,17,20,24-25H,15-16,18-19H2,1-5H3,(H,33,38)(H,34,37)(H,35,39)/t25-/m1/s1
• InChIKey: KDVRIXNEEOSFLN-RUZDIDTESA-N
• XLogP: 4.17
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 59976034) is tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C2Cc3ccccc3C2)cn1.

What is the InChIKey of tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is KDVRIXNEEOSFLN-RUZDIDTESA-N. The full InChI is InChI=1S/C31H39N5O5/c1-30(2,3)41-29(39)35-31(4,5)28(38)33-25(19-40-18-21-11-7-6-8-12-21)27(37)34-26-17-36(20-32-26)24-15-22-13-9-10-14-23(22)16-24/h6-14,17,20,24-25H,15-16,18-19H2,1-5H3,(H,33,38)(H,34,37)(H,35,39)/t25-/m1/s1.

What are the key properties of tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 561.68 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59976034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).