N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-4-(hydroxymethyl)cyclohexane-1-carboxamide

C28H32ClN3O5 — CID 126568164

IUPACN-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-4-(hydroxymethyl)cyclohexane-1-carboxamide
SMILESO=C1Nc2ccc(Cl)cc2C2(CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)C3CCC(CO)CC3)C2)O1
InChIInChI=1S/C28H32ClN3O5/c29-21-10-11-23-22(15-21)28(37-27(36)31-23)12-13-32(17-28)26(35)24(14-18-4-2-1-3-5-18)30-25(34)20-8-6-19(16-33)7-9-20/h1-5,10-11,15,19-20,24,33H,6-9,12-14,16-17H2,(H,30,34)(H,31,36)/t19?,20?,24-,28?/m0/s1
InChIKeyBMTUTTHDCASUTK-LKNUDMCASA-N
MW526.03 g/mol
LogP3.86
Rot. Bonds6

About N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-4-(hydroxymethyl)cyclohexane-1-carboxamide

N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-4-(hydroxymethyl)cyclohexane-1-carboxamide (PubChem CID 126568164) has the molecular formula C28H32ClN3O5 and a molecular weight of 526.03 g/mol. Its IUPAC name is N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-4-(hydroxymethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-4-(hydroxymethyl)cyclohexane-1-carboxamide
PubChem CID126568164
Molecular FormulaC28H32ClN3O5
Molecular Weight526.03 g/mol
Exact Mass525.20
IUPAC NameN-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-4-(hydroxymethyl)cyclohexane-1-carboxamide
SMILESO=C1Nc2ccc(Cl)cc2C2(CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)C3CCC(CO)CC3)C2)O1
InChIInChI=1S/C28H32ClN3O5/c29-21-10-11-23-22(15-21)28(37-27(36)31-23)12-13-32(17-28)26(35)24(14-18-4-2-1-3-5-18)30-25(34)20-8-6-19(16-33)7-9-20/h1-5,10-11,15,19-20,24,33H,6-9,12-14,16-17H2,(H,30,34)(H,31,36)/t19?,20?,24-,28?/m0/s1
InChIKeyBMTUTTHDCASUTK-LKNUDMCASA-N
XLogP3.86
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.03
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-4-(hydroxymethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-4-(hydroxymethyl)cyclohexane-1-carboxamide (CID 126568164) is N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-4-(hydroxymethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-4-(hydroxymethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-4-(hydroxymethyl)cyclohexane-1-carboxamide is O=C1Nc2ccc(Cl)cc2C2(CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)C3CCC(CO)CC3)C2)O1.
What is the InChIKey of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-4-(hydroxymethyl)cyclohexane-1-carboxamide?
The InChIKey is BMTUTTHDCASUTK-LKNUDMCASA-N. The full InChI is InChI=1S/C28H32ClN3O5/c29-21-10-11-23-22(15-21)28(37-27(36)31-23)12-13-32(17-28)26(35)24(14-18-4-2-1-3-5-18)30-25(34)20-8-6-19(16-33)7-9-20/h1-5,10-11,15,19-20,24,33H,6-9,12-14,16-17H2,(H,30,34)(H,31,36)/t19?,20?,24-,28?/m0/s1.
What are the key properties of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-4-(hydroxymethyl)cyclohexane-1-carboxamide?
N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-4-(hydroxymethyl)cyclohexane-1-carboxamide has a molecular weight of 526.03 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-4-(hydroxymethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 126568164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).