ethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate

C20H25N5O5 — CID 58664776

IUPACethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc2c(c1)NC(=O)[C@@H](CCC(=O)Nc1ncc[nH]1)O2)NC
InChIInChI=1S/C20H25N5O5/c1-3-29-19(28)14(21-2)11-12-4-5-15-13(10-12)24-18(27)16(30-15)6-7-17(26)25-20-22-8-9-23-20/h4-5,8-10,14,16,21H,3,6-7,11H2,1-2H3,(H,24,27)(H2,22,23,25,26)/t14-,16+/m0/s1
InChIKeyIAURLUFHWARADU-GOEBONIOSA-N
MW415.45 g/mol
LogP1.22
Rot. Bonds9

About ethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate

ethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate (PubChem CID 58664776) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate
PubChem CID58664776
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Nameethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc2c(c1)NC(=O)[C@@H](CCC(=O)Nc1ncc[nH]1)O2)NC
InChIInChI=1S/C20H25N5O5/c1-3-29-19(28)14(21-2)11-12-4-5-15-13(10-12)24-18(27)16(30-15)6-7-17(26)25-20-22-8-9-23-20/h4-5,8-10,14,16,21H,3,6-7,11H2,1-2H3,(H,24,27)(H2,22,23,25,26)/t14-,16+/m0/s1
InChIKeyIAURLUFHWARADU-GOEBONIOSA-N
XLogP1.22
TPSA134.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate?
The IUPAC name of ethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate (CID 58664776) is ethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate.
What is the SMILES notation for ethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate?
The canonical SMILES for ethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate is CCOC(=O)[C@H](Cc1ccc2c(c1)NC(=O)[C@@H](CCC(=O)Nc1ncc[nH]1)O2)NC.
What is the InChIKey of ethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate?
The InChIKey is IAURLUFHWARADU-GOEBONIOSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-3-29-19(28)14(21-2)11-12-4-5-15-13(10-12)24-18(27)16(30-15)6-7-17(26)25-20-22-8-9-23-20/h4-5,8-10,14,16,21H,3,6-7,11H2,1-2H3,(H,24,27)(H2,22,23,25,26)/t14-,16+/m0/s1.
What are the key properties of ethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate?
ethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate has a molecular weight of 415.45 g/mol, XLogP of 1.22, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate is sourced from PubChem (CID 58664776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).