[(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C24H29ClF3N5O6S — CID 122614912

IUPAC[(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
SMILESCCn1cc(S(=O)(=O)N2C[C@H](C[C@@H](C(N)=O)C3CC3)Oc3ccc(N(C(=O)O)C(C)(C)C(F)(F)F)cc32)c(Cl)n1
InChIInChI=1S/C24H29ClF3N5O6S/c1-4-31-12-19(20(25)30-31)40(37,38)32-11-15(10-16(21(29)34)13-5-6-13)39-18-8-7-14(9-17(18)32)33(22(35)36)23(2,3)24(26,27)28/h7-9,12-13,15-16H,4-6,10-11H2,1-3H3,(H2,29,34)(H,35,36)/t15-,16+/m0/s1
InChIKeyXAPDIWITOOSHPM-JKSUJKDBSA-N
MW608.04 g/mol
LogP4.24
Rot. Bonds9

About [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 122614912) has the molecular formula C24H29ClF3N5O6S and a molecular weight of 608.04 g/mol. Its IUPAC name is [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
PubChem CID122614912
Molecular FormulaC24H29ClF3N5O6S
Molecular Weight608.04 g/mol
Exact Mass607.15
IUPAC Name[(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
SMILESCCn1cc(S(=O)(=O)N2C[C@H](C[C@@H](C(N)=O)C3CC3)Oc3ccc(N(C(=O)O)C(C)(C)C(F)(F)F)cc32)c(Cl)n1
InChIInChI=1S/C24H29ClF3N5O6S/c1-4-31-12-19(20(25)30-31)40(37,38)32-11-15(10-16(21(29)34)13-5-6-13)39-18-8-7-14(9-17(18)32)33(22(35)36)23(2,3)24(26,27)28/h7-9,12-13,15-16H,4-6,10-11H2,1-3H3,(H2,29,34)(H,35,36)/t15-,16+/m0/s1
InChIKeyXAPDIWITOOSHPM-JKSUJKDBSA-N
XLogP4.24
TPSA148.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.04
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The IUPAC name of [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 122614912) is [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.
What is the SMILES notation for [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The canonical SMILES for [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CCn1cc(S(=O)(=O)N2C[C@H](C[C@@H](C(N)=O)C3CC3)Oc3ccc(N(C(=O)O)C(C)(C)C(F)(F)F)cc32)c(Cl)n1.
What is the InChIKey of [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The InChIKey is XAPDIWITOOSHPM-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H29ClF3N5O6S/c1-4-31-12-19(20(25)30-31)40(37,38)32-11-15(10-16(21(29)34)13-5-6-13)39-18-8-7-14(9-17(18)32)33(22(35)36)23(2,3)24(26,27)28/h7-9,12-13,15-16H,4-6,10-11H2,1-3H3,(H2,29,34)(H,35,36)/t15-,16+/m0/s1.
What are the key properties of [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
[(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 608.04 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 122614912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).