(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide

C28H32N4O4 — CID 146524571

IUPAC(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide
SMILESCc1ccc2oc(N[C@H](C(=O)Nc3ccc4c(c3)NC(=O)C43CCOCC3)C3CCCCC3)nc2c1
InChIInChI=1S/C28H32N4O4/c1-17-7-10-23-22(15-17)31-27(36-23)32-24(18-5-3-2-4-6-18)25(33)29-19-8-9-20-21(16-19)30-26(34)28(20)11-13-35-14-12-28/h7-10,15-16,18,24H,2-6,11-14H2,1H3,(H,29,33)(H,30,34)(H,31,32)/t24-/m0/s1
InChIKeyAZUIZZNEBNVLRP-DEOSSOPVSA-N
MW488.59 g/mol
LogP5.14
Rot. Bonds5

About (2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide

(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide (PubChem CID 146524571) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide
PubChem CID146524571
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide
SMILESCc1ccc2oc(N[C@H](C(=O)Nc3ccc4c(c3)NC(=O)C43CCOCC3)C3CCCCC3)nc2c1
InChIInChI=1S/C28H32N4O4/c1-17-7-10-23-22(15-17)31-27(36-23)32-24(18-5-3-2-4-6-18)25(33)29-19-8-9-20-21(16-19)30-26(34)28(20)11-13-35-14-12-28/h7-10,15-16,18,24H,2-6,11-14H2,1H3,(H,29,33)(H,30,34)(H,31,32)/t24-/m0/s1
InChIKeyAZUIZZNEBNVLRP-DEOSSOPVSA-N
XLogP5.14
TPSA105.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide?
The IUPAC name of (2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide (CID 146524571) is (2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide?
The canonical SMILES for (2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide is Cc1ccc2oc(N[C@H](C(=O)Nc3ccc4c(c3)NC(=O)C43CCOCC3)C3CCCCC3)nc2c1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide?
The InChIKey is AZUIZZNEBNVLRP-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-17-7-10-23-22(15-17)31-27(36-23)32-24(18-5-3-2-4-6-18)25(33)29-19-8-9-20-21(16-19)30-26(34)28(20)11-13-35-14-12-28/h7-10,15-16,18,24H,2-6,11-14H2,1H3,(H,29,33)(H,30,34)(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide?
(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide has a molecular weight of 488.59 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide is sourced from PubChem (CID 146524571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).