tert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid

C25H38N6O5 — CID 57283728

IUPACtert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid
SMILESCc1c(N(C(=O)O)C(C)(C)C)ccc2nc(N[C@@H](C)C(=O)N(C)CCN3CCN(C)CC3)oc(=O)c12
InChIInChI=1S/C25H38N6O5/c1-16-19(31(24(34)35)25(3,4)5)9-8-18-20(16)22(33)36-23(27-18)26-17(2)21(32)29(7)12-15-30-13-10-28(6)11-14-30/h8-9,17H,10-15H2,1-7H3,(H,26,27)(H,34,35)/t17-/m0/s1
InChIKeySEXNVARHCOTXEO-KRWDZBQOSA-N
MW502.62 g/mol
LogP2.29
Rot. Bonds7

About tert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid

tert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid (PubChem CID 57283728) has the molecular formula C25H38N6O5 and a molecular weight of 502.62 g/mol. Its IUPAC name is tert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid
PubChem CID57283728
Molecular FormulaC25H38N6O5
Molecular Weight502.62 g/mol
Exact Mass502.29
IUPAC Nametert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid
SMILESCc1c(N(C(=O)O)C(C)(C)C)ccc2nc(N[C@@H](C)C(=O)N(C)CCN3CCN(C)CC3)oc(=O)c12
InChIInChI=1S/C25H38N6O5/c1-16-19(31(24(34)35)25(3,4)5)9-8-18-20(16)22(33)36-23(27-18)26-17(2)21(32)29(7)12-15-30-13-10-28(6)11-14-30/h8-9,17H,10-15H2,1-7H3,(H,26,27)(H,34,35)/t17-/m0/s1
InChIKeySEXNVARHCOTXEO-KRWDZBQOSA-N
XLogP2.29
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid?
The IUPAC name of tert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid (CID 57283728) is tert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for tert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid is Cc1c(N(C(=O)O)C(C)(C)C)ccc2nc(N[C@@H](C)C(=O)N(C)CCN3CCN(C)CC3)oc(=O)c12.
What is the InChIKey of tert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid?
The InChIKey is SEXNVARHCOTXEO-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H38N6O5/c1-16-19(31(24(34)35)25(3,4)5)9-8-18-20(16)22(33)36-23(27-18)26-17(2)21(32)29(7)12-15-30-13-10-28(6)11-14-30/h8-9,17H,10-15H2,1-7H3,(H,26,27)(H,34,35)/t17-/m0/s1.
What are the key properties of tert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid?
tert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid has a molecular weight of 502.62 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 57283728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).