[3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid

C30H28ClN5O6 — CID 155045014

IUPAC[3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc2onc(N[C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc34)c2c1
InChIInChI=1S/C30H28ClN5O6/c1-35(29(39)40)20-9-11-25-21(16-20)26(34-42-25)32-24(14-18-6-3-2-4-7-18)27(37)36-13-5-12-30(17-36)22-15-19(31)8-10-23(22)33-28(38)41-30/h2-4,6-11,15-16,24H,5,12-14,17H2,1H3,(H,32,34)(H,33,38)(H,39,40)/t24-,30-/m0/s1
InChIKeyNNHAWNQJFMQPJC-NGQVCNFZSA-N
MW590.04 g/mol
LogP5.70
Rot. Bonds6

About [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid

[3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid (PubChem CID 155045014) has the molecular formula C30H28ClN5O6 and a molecular weight of 590.04 g/mol. Its IUPAC name is [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid
PubChem CID155045014
Molecular FormulaC30H28ClN5O6
Molecular Weight590.04 g/mol
Exact Mass589.17
IUPAC Name[3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc2onc(N[C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc34)c2c1
InChIInChI=1S/C30H28ClN5O6/c1-35(29(39)40)20-9-11-25-21(16-20)26(34-42-25)32-24(14-18-6-3-2-4-7-18)27(37)36-13-5-12-30(17-36)22-15-19(31)8-10-23(22)33-28(38)41-30/h2-4,6-11,15-16,24H,5,12-14,17H2,1H3,(H,32,34)(H,33,38)(H,39,40)/t24-,30-/m0/s1
InChIKeyNNHAWNQJFMQPJC-NGQVCNFZSA-N
XLogP5.70
TPSA137.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.04
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid?
The IUPAC name of [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid (CID 155045014) is [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid.
What is the SMILES notation for [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid?
The canonical SMILES for [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid is CN(C(=O)O)c1ccc2onc(N[C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc34)c2c1.
What is the InChIKey of [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid?
The InChIKey is NNHAWNQJFMQPJC-NGQVCNFZSA-N. The full InChI is InChI=1S/C30H28ClN5O6/c1-35(29(39)40)20-9-11-25-21(16-20)26(34-42-25)32-24(14-18-6-3-2-4-7-18)27(37)36-13-5-12-30(17-36)22-15-19(31)8-10-23(22)33-28(38)41-30/h2-4,6-11,15-16,24H,5,12-14,17H2,1H3,(H,32,34)(H,33,38)(H,39,40)/t24-,30-/m0/s1.
What are the key properties of [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid?
[3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid has a molecular weight of 590.04 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid is sourced from PubChem (CID 155045014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).