tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate

C29H46FN5O4 — CID 155047026

About tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate (PubChem CID 155047026) has the molecular formula C29H46FN5O4 and a molecular weight of 547.72 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate
• PubChem CID: 155047026
• Molecular Formula: C29H46FN5O4
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.35
• IUPAC Name: tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate
• SMILES: C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C(=O)N1CCN(C)CC1)c1ccc(NC(=O)[C@@H](N)C2CCCCCC2)c(F)c1
• InChI: InChI=1S/C29H46FN5O4/c1-19(32-28(38)39-29(2,3)4)24(27(37)35-16-14-34(5)15-17-35)21-12-13-23(22(30)18-21)33-26(36)25(31)20-10-8-6-7-9-11-20/h12-13,18-20,24-25H,6-11,14-17,31H2,1-5H3,(H,32,38)(H,33,36)/t19-,24-,25+/m1/s1
• InChIKey: AWSGAEUZKVRHBG-WVQWTBLQSA-N
• XLogP: 3.83
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate (CID 155047026) is tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C(=O)N1CCN(C)CC1)c1ccc(NC(=O)[C@@H](N)C2CCCCCC2)c(F)c1.

What is the InChIKey of tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate?

The InChIKey is AWSGAEUZKVRHBG-WVQWTBLQSA-N. The full InChI is InChI=1S/C29H46FN5O4/c1-19(32-28(38)39-29(2,3)4)24(27(37)35-16-14-34(5)15-17-35)21-12-13-23(22(30)18-21)33-26(36)25(31)20-10-8-6-7-9-11-20/h12-13,18-20,24-25H,6-11,14-17,31H2,1-5H3,(H,32,38)(H,33,36)/t19-,24-,25+/m1/s1.

What are the key properties of tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate?

tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate has a molecular weight of 547.72 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155047026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).