Tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate

C₂₇H₄₂FN₅O₄ — CID 154618377

About Tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate

Tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 154618377) has the molecular formula C₂₇H₄₂FN₅O₄ and a molecular weight of 519.66 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 154618377
• Molecular Formula: C₂₇H₄₂FN₅O₄
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.32
• IUPAC Name: tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate
• SMILES: CN1CCN(C(=O)[C@@H](Cc2ccc(NC(=O)[C@@H](N)C3CCCCC3)c(F)c2)NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C27H42FN5O4/c1-27(2,3)37-26(36)31-22(25(35)33-14-12-32(4)13-15-33)17-18-10-11-21(20(28)16-18)30-24(34)23(29)19-8-6-5-7-9-19/h10-11,16,19,22-23H,5-9,12-15,17,29H2,1-4H3,(H,30,34)(H,31,36)/t22-,23+/m1/s1
• InChIKey: PQJVNYWOWPCCQL-PKTZIBPZSA-N
• XLogP: 2.88
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of Tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate (CID 154618377) is tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for Tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate is CN1CCN(C(=O)[C@@H](Cc2ccc(NC(=O)[C@@H](N)C3CCCCC3)c(F)c2)NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of Tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is PQJVNYWOWPCCQL-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H42FN5O4/c1-27(2,3)37-26(36)31-22(25(35)33-14-12-32(4)13-15-33)17-18-10-11-21(20(28)16-18)30-24(34)23(29)19-8-6-5-7-9-19/h10-11,16,19,22-23H,5-9,12-15,17,29H2,1-4H3,(H,30,34)(H,31,36)/t22-,23+/m1/s1.

What are the key properties of Tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate?

Tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 519.66 g/mol, XLogP of 2.88, 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)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 154618377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154618377 — identifiers, structure, computed properties (public domain)

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